CID 3004422

Nsc652042

Structural Information

Molecular Formula
C25H18N6OS
SMILES
CC1=CC=C(C=C1)N=NC2C(=O)N(/C(=C(\C#N)/C3=NC4=CC=CC=C4N3)/S2)C5=CC=CC=C5
InChI
InChI=1S/C25H18N6OS/c1-16-11-13-17(14-12-16)29-30-23-24(32)31(18-7-3-2-4-8-18)25(33-23)19(15-26)22-27-20-9-5-6-10-21(20)28-22/h2-14,23H,1H3,(H,27,28)/b25-19-,30-29?
InChIKey
NJOLMMXUKOZVGE-DMGZKYEOSA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-[5-[(4-methylphenyl)diazenyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.12628 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13356 217.0
[M+Na]+ 473.11550 227.9
[M-H]- 449.11900 225.3
[M+NH4]+ 468.16010 224.9
[M+K]+ 489.08944 217.0
[M+H-H2O]+ 433.12354 199.5
[M+HCOO]- 495.12448 230.3
[M+CH3COO]- 509.14013 223.5
[M+Na-2H]- 471.10095 213.9
[M]+ 450.12573 212.7
[M]- 450.12683 212.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.