PubChemLite - Nsc667502 (C27H22N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)N=C2C(=NC3=CC=C(C=C3)C(=O)OCC)SC4=NC5=CC=CC=C5N24

InChI

InChI=1S/C27H22N4O4S/c1-3-34-25(32)17-9-13-19(14-10-17)28-23-24(29-20-15-11-18(12-16-20)26(33)35-4-2)36-27-30-21-7-5-6-8-22(21)31(23)27/h5-16H,3-4H2,1-2H3

InChIKey

YIPAKXVAODDAPV-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-(4-ethoxycarbonylphenyl)imino-[1,3]thiazolo[3,2-a]benzimidazol-1-ylidene]amino]benzoate

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]+	499.14345	220.6
[M+Na]+	521.12539	228.6
[M-H]-	497.12889	233.1
[M+NH4]+	516.16999	231.4
[M+K]+	537.09933	223.6
[M+H-H2O]+	481.13343	211.0
[M+HCOO]-	543.13437	239.8
[M+CH3COO]-	557.15002	229.7
[M+Na-2H]-	519.11084	219.8
[M]+	498.13562	229.7
[M]-	498.13672	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.14345

220.6

[M+Na]+

521.12539

228.6

[M-H]-

497.12889

233.1

[M+NH4]+

516.16999

231.4

[M+K]+

537.09933

223.6

[M+H-H2O]+

481.13343

211.0

[M+HCOO]-

543.13437

239.8

[M+CH3COO]-

557.15002

229.7

[M+Na-2H]-

519.11084

219.8

[M]+

498.13562

229.7

[M]-

498.13672

229.7

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

Nsc667502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe