CID 6481627

Chembl449031

Structural Information

Molecular Formula
C17H16N6O
SMILES
C1=CC=C2C(=C1)N=C(N2CCC(=O)N)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H16N6O/c18-16(24)9-10-22-14-7-3-1-5-12(14)19-17(22)11-23-15-8-4-2-6-13(15)20-21-23/h1-8H,9-11H2,(H2,18,24)
InChIKey
WIPXJXDQNSAEMO-UHFFFAOYSA-N
Compound name
3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

320.13855 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14583 173.5
[M+Na]+ 343.12777 184.8
[M-H]- 319.13127 177.0
[M+NH4]+ 338.17237 186.1
[M+K]+ 359.10171 178.3
[M+H-H2O]+ 303.13581 163.0
[M+HCOO]- 365.13675 193.8
[M+CH3COO]- 379.15240 184.3
[M+Na-2H]- 341.11322 178.1
[M]+ 320.13800 177.9
[M]- 320.13910 177.9
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