CID 65997

Lerisetron

Structural Information

Molecular Formula
C18H20N4
SMILES
C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4
InChI
InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
InChIKey
PWWDCRQZITYKDV-UHFFFAOYSA-N
Compound name
1-benzyl-2-piperazin-1-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

1133
Patents

292.1688 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17608 169.6
[M+Na]+ 315.15802 176.5
[M-H]- 291.16152 172.9
[M+NH4]+ 310.20262 180.9
[M+K]+ 331.13196 168.8
[M+H-H2O]+ 275.16606 157.8
[M+HCOO]- 337.16700 184.6
[M+CH3COO]- 351.18265 178.6
[M+Na-2H]- 313.14347 173.7
[M]+ 292.16825 164.9
[M]- 292.16935 164.9
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