CID 5471215

Nsc709477

Structural Information

Molecular Formula
C22H15ClN2O2S
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)Cl)C(=O)/C=C/C4=CC=CS4
InChI
InChI=1S/C22H15ClN2O2S/c23-16-9-7-15(8-10-16)21(27)14-25-19-6-2-1-5-18(19)24-22(25)20(26)12-11-17-4-3-13-28-17/h1-13H,14H2/b12-11+
InChIKey
IGVSFSRTEDAOEU-VAWYXSNFSA-N
Compound name
(E)-1-[1-[2-(4-chlorophenyl)-2-oxoethyl]benzimidazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.0543 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06158 198.2
[M+Na]+ 429.04352 209.0
[M-H]- 405.04702 207.8
[M+NH4]+ 424.08812 212.3
[M+K]+ 445.01746 201.1
[M+H-H2O]+ 389.05156 190.4
[M+HCOO]- 451.05250 211.0
[M+CH3COO]- 465.06815 208.8
[M+Na-2H]- 427.02897 195.1
[M]+ 406.05375 205.8
[M]- 406.05485 205.8
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.