CID 5272022

3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C17H15N5O2
SMILES
C1=CC=C2C(=C1)N=C(N2CCC(=O)O)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C17H15N5O2/c23-17(24)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,9-11H2,(H,23,24)
InChIKey
WPXNJLGQHPRHLB-UHFFFAOYSA-N
Compound name
3-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

321.1226 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12988 173.7
[M+Na]+ 344.11182 185.3
[M-H]- 320.11532 176.3
[M+NH4]+ 339.15642 186.1
[M+K]+ 360.08576 178.9
[M+H-H2O]+ 304.11986 163.6
[M+HCOO]- 366.12080 192.2
[M+CH3COO]- 380.13645 184.5
[M+Na-2H]- 342.09727 178.0
[M]+ 321.12205 179.1
[M]- 321.12315 179.1
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