CID 5467406

Nsc652048

Structural Information

Molecular Formula
C18H12ClN3OS
SMILES
C1C(=O)N=C(S1)/C(=C\C2=CC=C(C=C2)Cl)/C3=NC4=CC=CC=C4N3
InChI
InChI=1S/C18H12ClN3OS/c19-12-7-5-11(6-8-12)9-13(18-22-16(23)10-24-18)17-20-14-3-1-2-4-15(14)21-17/h1-9H,10H2,(H,20,21)/b13-9-
InChIKey
YQGHOMAOVPGAMO-LCYFTJDESA-N
Compound name
2-[(Z)-1-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)ethenyl]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.03897 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04625 181.2
[M+Na]+ 376.02819 192.9
[M-H]- 352.03169 188.3
[M+NH4]+ 371.07279 195.8
[M+K]+ 392.00213 184.4
[M+H-H2O]+ 336.03623 173.5
[M+HCOO]- 398.03717 192.0
[M+CH3COO]- 412.05282 192.0
[M+Na-2H]- 374.01364 179.6
[M]+ 353.03842 184.8
[M]- 353.03952 184.8
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.