CID 5272002

Chembl70037

Structural Information

Molecular Formula
C16H16N6
SMILES
C1=CC=C2C(=C1)N=C(N2CCN)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C16H16N6/c17-9-10-21-14-7-3-1-5-12(14)18-16(21)11-22-15-8-4-2-6-13(15)19-20-22/h1-8H,9-11,17H2
InChIKey
QYNKCWNHDCEAKJ-UHFFFAOYSA-N
Compound name
2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

292.14365 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.15093 166.4
[M+Na]+ 315.13287 178.6
[M-H]- 291.13637 169.8
[M+NH4]+ 310.17747 180.5
[M+K]+ 331.10681 171.6
[M+H-H2O]+ 275.14091 155.9
[M+HCOO]- 337.14185 187.7
[M+CH3COO]- 351.15750 177.9
[M+Na-2H]- 313.11832 172.5
[M]+ 292.14310 170.4
[M]- 292.14420 170.4
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