CID 137321164

Th5487

Structural Information

Molecular Formula
C19H18BrIN4O2
SMILES
C1CN(CCC1N2C3=C(C(=CC=C3)Br)NC2=O)C(=O)NC4=CC=C(C=C4)I
InChI
InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)
InChIKey
FZLKVWWPFOLPKF-UHFFFAOYSA-N
Compound name
4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

539.9658 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.97308 194.1
[M+Na]+ 562.95502 197.2
[M-H]- 538.95852 195.0
[M+NH4]+ 557.99962 201.1
[M+K]+ 578.92896 189.6
[M+H-H2O]+ 522.96306 187.1
[M+HCOO]- 584.96400 204.1
[M+CH3COO]- 598.97965 200.3
[M+Na-2H]- 560.94047 186.0
[M]+ 539.96525 206.0
[M]- 539.96635 206.0
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