PubChemLite - 623935-20-6 (C32H29N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)OCC(C)C

InChI

InChI=1S/C32H29N5O3S/c1-20(2)19-40-27-15-12-23(16-21(27)3)29-24(18-36(34-29)25-8-6-5-7-9-25)17-28-31(38)37-32(41-28)33-30(35-37)22-10-13-26(39-4)14-11-22/h5-18,20H,19H2,1-4H3/b28-17-

InChIKey

GZSBSBBIXTVAHA-QRQIAZFYSA-N

Compound name

(5Z)-2-(4-methoxyphenyl)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	564.20638	237.3
[M+Na]+	586.18832	249.4
[M-H]-	562.19182	251.7
[M+NH4]+	581.23292	242.3
[M+K]+	602.16226	241.4
[M+H-H2O]+	546.19636	227.4
[M+HCOO]-	608.19730	252.9
[M+CH3COO]-	622.21295	245.7
[M+Na-2H]-	584.17377	229.2
[M]+	563.19855	248.6
[M]-	563.19965	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.20638

237.3

[M+Na]+

586.18832

249.4

[M-H]-

562.19182

251.7

[M+NH4]+

581.23292

242.3

[M+K]+

602.16226

241.4

[M+H-H2O]+

546.19636

227.4

[M+HCOO]-

608.19730

252.9

[M+CH3COO]-

622.21295

245.7

[M+Na-2H]-

584.17377

229.2

[M]+

563.19855

248.6

[M]-

563.19965

248.6

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

623935-20-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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