CID 135465437

Chembl196822

Structural Information

Molecular Formula
C23H19BrN4O2S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3N=C2SCC(=O)N/N=C/C4=C(C=CC(=C4)Br)O
InChI
InChI=1S/C23H19BrN4O2S/c24-18-10-11-21(29)17(12-18)13-25-27-22(30)15-31-23-26-19-8-4-5-9-20(19)28(23)14-16-6-2-1-3-7-16/h1-13,29H,14-15H2,(H,27,30)/b25-13+
InChIKey
CFSMKZOUJMPSNE-DHRITJCHSA-N
Compound name
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

494.0412 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.04848 198.9
[M+Na]+ 517.03042 209.7
[M-H]- 493.03392 209.7
[M+NH4]+ 512.07502 210.3
[M+K]+ 533.00436 195.2
[M+H-H2O]+ 477.03846 195.7
[M+HCOO]- 539.03940 215.6
[M+CH3COO]- 553.05505 209.8
[M+Na-2H]- 515.01587 203.1
[M]+ 494.04065 221.8
[M]- 494.04175 221.8
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

patents stripe