CID 5271998

Chembl304799

Structural Information

Molecular Formula
C22H26N6
SMILES
C1CCCN(CC1)CCN2C3=CC=CC=C3N=C2CN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C22H26N6/c1-2-8-14-26(13-7-1)15-16-27-20-11-5-3-9-18(20)23-22(27)17-28-21-12-6-4-10-19(21)24-25-28/h3-6,9-12H,1-2,7-8,13-17H2
InChIKey
SALHDSGEHPEQGZ-UHFFFAOYSA-N
Compound name
1-[[1-[2-(azepan-1-yl)ethyl]benzimidazol-2-yl]methyl]benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

374.2219 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.22918 191.9
[M+Na]+ 397.21112 200.6
[M-H]- 373.21462 197.4
[M+NH4]+ 392.25572 200.6
[M+K]+ 413.18506 195.0
[M+H-H2O]+ 357.21916 177.5
[M+HCOO]- 419.22010 206.1
[M+CH3COO]- 433.23575 199.8
[M+Na-2H]- 395.19657 192.9
[M]+ 374.22135 190.0
[M]- 374.22245 190.0
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