CID 3002872

2-[4-methoxy-3-phenyl-2,3-dihydrothiazol-2-ylidene)cyanomethyl]-1h-benzimidazoles

Structural Information

Molecular Formula
C25H18N4OS
SMILES
COC1=CC=C(C=C1)C2=CS/C(=C(/C#N)\C3=NC4=CC=CC=C4N3)/N2C5=CC=CC=C5
InChI
InChI=1S/C25H18N4OS/c1-30-19-13-11-17(12-14-19)23-16-31-25(29(23)18-7-3-2-4-8-18)20(15-26)24-27-21-9-5-6-10-22(21)28-24/h2-14,16H,1H3,(H,27,28)/b25-20-
InChIKey
RKEFKJPFSJQVHR-QQTULTPQSA-N
Compound name
(2Z)-2-(1H-benzimidazol-2-yl)-2-[4-(4-methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.12012 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12740 209.5
[M+Na]+ 445.10934 221.4
[M-H]- 421.11284 215.9
[M+NH4]+ 440.15394 218.1
[M+K]+ 461.08328 209.7
[M+H-H2O]+ 405.11738 193.0
[M+HCOO]- 467.11832 219.7
[M+CH3COO]- 481.13397 216.3
[M+Na-2H]- 443.09479 205.6
[M]+ 422.11957 205.5
[M]- 422.12067 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.