CID 5272012

Chembl304149

Structural Information

Molecular Formula
C17H14N6
SMILES
C1=CC=C2C(=C1)N=C(N2CCC#N)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H14N6/c18-10-5-11-22-15-8-3-1-6-13(15)19-17(22)12-23-16-9-4-2-7-14(16)20-21-23/h1-4,6-9H,5,11-12H2
InChIKey
RYYUEXQJUXZWBJ-UHFFFAOYSA-N
Compound name
3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

302.128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13528 168.2
[M+Na]+ 325.11722 181.5
[M-H]- 301.12072 168.2
[M+NH4]+ 320.16182 179.6
[M+K]+ 341.09116 172.0
[M+H-H2O]+ 285.12526 149.8
[M+HCOO]- 347.12620 184.1
[M+CH3COO]- 361.14185 177.3
[M+Na-2H]- 323.10267 172.5
[M]+ 302.12745 167.2
[M]- 302.12855 167.2
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