CID 65490

Halopemide

Structural Information

Molecular Formula
C21H22ClFN4O2
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCNC(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
InChIKey
NBHPRWLFLUBAIE-UHFFFAOYSA-N
Compound name
N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

550
Patents

416.14154 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.14882 197.2
[M+Na]+ 439.13076 205.1
[M-H]- 415.13426 201.1
[M+NH4]+ 434.17536 205.8
[M+K]+ 455.10470 196.2
[M+H-H2O]+ 399.13880 185.5
[M+HCOO]- 461.13974 207.5
[M+CH3COO]- 475.15539 204.7
[M+Na-2H]- 437.11621 196.4
[M]+ 416.14099 195.8
[M]- 416.14209 195.8
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