PubChemLite - Nsc667708 (C23H19ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C=C(C3=C(N=CN=C32)N/N=C\4/N(C(=O)CS4)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H19ClN6OS/c1-14-3-9-17(10-4-14)30-11-18(15-5-7-16(24)8-6-15)20-21(25-13-26-22(20)30)27-28-23-29(2)19(31)12-32-23/h3-11,13H,12H2,1-2H3,(H,25,26,27)/b28-23-

InChIKey

HYKRHCVSTJOSQY-NFFVHWSESA-N

Compound name

(2Z)-2-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]-3-methyl-1,3-thiazolidin-4-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]+	463.11025	211.4
[M+Na]+	485.09219	223.5
[M-H]-	461.09569	223.1
[M+NH4]+	480.13679	221.1
[M+K]+	501.06613	214.6
[M+H-H2O]+	445.10023	200.9
[M+HCOO]-	507.10117	224.6
[M+CH3COO]-	521.11682	220.9
[M+Na-2H]-	483.07764	209.2
[M]+	462.10242	217.5
[M]-	462.10352	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11025

211.4

[M+Na]+

485.09219

223.5

[M-H]-

461.09569

223.1

[M+NH4]+

480.13679

221.1

[M+K]+

501.06613

214.6

[M+H-H2O]+

445.10023

200.9

[M+HCOO]-

507.10117

224.6

[M+CH3COO]-

521.11682

220.9

[M+Na-2H]-

483.07764

209.2

[M]+

462.10242

217.5

[M]-

462.10352

217.5

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

Nsc667708

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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