PubChemLite - 371130-01-7 (C24H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC(C)C)S3)/C1=O

InChI

InChI=1S/C24H22N4O3S/c1-4-13-27-18-8-6-5-7-17(18)19(22(27)29)20-23(30)28-24(32-20)25-21(26-28)15-9-11-16(12-10-15)31-14(2)3/h5-12,14H,4,13H2,1-3H3/b20-19-

InChIKey

IEEXYYJNJGCWDI-VXPUYCOJSA-N

Compound name

(5Z)-5-(2-oxo-1-propylindol-3-ylidene)-2-(4-propan-2-yloxyphenyl)-[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]+	447.14855	209.9
[M+Na]+	469.13049	222.3
[M-H]-	445.13399	219.5
[M+NH4]+	464.17509	222.5
[M+K]+	485.10443	215.9
[M+H-H2O]+	429.13853	202.8
[M+HCOO]-	491.13947	224.5
[M+CH3COO]-	505.15512	220.0
[M+Na-2H]-	467.11594	203.3
[M]+	446.14072	219.1
[M]-	446.14182	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.14855

209.9

[M+Na]+

469.13049

222.3

[M-H]-

445.13399

219.5

[M+NH4]+

464.17509

222.5

[M+K]+

485.10443

215.9

[M+H-H2O]+

429.13853

202.8

[M+HCOO]-

491.13947

224.5

[M+CH3COO]-

505.15512

220.0

[M+Na-2H]-

467.11594

203.3

[M]+

446.14072

219.1

[M]-

446.14182

219.1

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

371130-01-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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