CID 3004421

Nsc652041

Structural Information

Molecular Formula
C24H16N6OS
SMILES
C1=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/C24H16N6OS/c25-15-18(21-26-19-13-7-8-14-20(19)27-21)24-30(17-11-5-2-6-12-17)23(31)22(32-24)29-28-16-9-3-1-4-10-16/h1-14,22H,(H,26,27)/b24-18-,29-28?
InChIKey
IXZLDDJQVVKYJU-RGNAQJCESA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-(4-oxo-3-phenyl-5-phenyldiazenyl-1,3-thiazolidin-2-ylidene)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.11063 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11791 212.1
[M+Na]+ 459.09985 222.8
[M-H]- 435.10335 220.2
[M+NH4]+ 454.14445 220.3
[M+K]+ 475.07379 212.0
[M+H-H2O]+ 419.10789 194.6
[M+HCOO]- 481.10883 225.7
[M+CH3COO]- 495.12448 218.7
[M+Na-2H]- 457.08530 210.1
[M]+ 436.11008 207.2
[M]- 436.11118 207.2
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.