CID 508398

Chembl110104

Structural Information

Molecular Formula
C25H31Cl2N5
SMILES
C1CNCCN(C1)CC2=CC=C(C=C2)CN3C4=CC(=C(C=C4N=C3C5CCNCC5)Cl)Cl
InChI
InChI=1S/C25H31Cl2N5/c26-21-14-23-24(15-22(21)27)32(25(30-23)20-6-9-29-10-7-20)17-19-4-2-18(3-5-19)16-31-12-1-8-28-11-13-31/h2-5,14-15,20,28-29H,1,6-13,16-17H2
InChIKey
LEWAYYDEOAIECO-UHFFFAOYSA-N
Compound name
5,6-dichloro-1-[[4-(1,4-diazepan-1-ylmethyl)phenyl]methyl]-2-piperidin-4-ylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.19565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.20293 214.3
[M+Na]+ 494.18487 220.6
[M-H]- 470.18837 217.0
[M+NH4]+ 489.22947 217.7
[M+K]+ 510.15881 213.4
[M+H-H2O]+ 454.19291 197.9
[M+HCOO]- 516.19385 212.1
[M+CH3COO]- 530.20950 217.9
[M+Na-2H]- 492.17032 209.8
[M]+ 471.19510 206.0
[M]- 471.19620 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

No patent data available for this compound.