PubChemLite - (2z)-3-phenyl-2-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylenehydrazono]-6h-thiazolo[4,5-d]pyrimidin-7-one (C28H21N7OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N=C\3/N(C4=C(S3)C(=O)NC=N4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C28H21N7OS/c1-19-12-14-20(15-13-19)24-21(17-34(33-24)22-8-4-2-5-9-22)16-31-32-28-35(23-10-6-3-7-11-23)26-25(37-28)27(36)30-18-29-26/h2-18H,1H3,(H,29,30,36)/b31-16+,32-28-

InChIKey

CCSANEWUHFZMLB-HKJLGKPCSA-N

Compound name

(2Z)-2-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	504.16011	219.7
[M+Na]+	526.14205	231.7
[M-H]-	502.14555	233.5
[M+NH4]+	521.18665	224.7
[M+K]+	542.11599	220.9
[M+H-H2O]+	486.15009	207.6
[M+HCOO]-	548.15103	238.4
[M+CH3COO]-	562.16668	228.3
[M+Na-2H]-	524.12750	220.5
[M]+	503.15228	224.3
[M]-	503.15338	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.16011

219.7

[M+Na]+

526.14205

231.7

[M-H]-

502.14555

233.5

[M+NH4]+

521.18665

224.7

[M+K]+

542.11599

220.9

[M+H-H2O]+

486.15009

207.6

[M+HCOO]-

548.15103

238.4

[M+CH3COO]-

562.16668

228.3

[M+Na-2H]-

524.12750

220.5

[M]+

503.15228

224.3

[M]-

503.15338

224.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2z)-3-phenyl-2-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylenehydrazono]-6h-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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