CID 5272019

Chembl303172

Structural Information

Molecular Formula
C16H13N5O2
SMILES
C1=CC=C2C(=C1)N=C(N2CC(=O)O)CN3C4=CC=CC=C4N=N3
InChI
InChI=1S/C16H13N5O2/c22-16(23)10-20-13-7-3-1-5-11(13)17-15(20)9-21-14-8-4-2-6-12(14)18-19-21/h1-8H,9-10H2,(H,22,23)
InChIKey
MYHMLVHZZOHUDX-UHFFFAOYSA-N
Compound name
2-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.10693 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11421 169.3
[M+Na]+ 330.09615 181.4
[M-H]- 306.09965 172.1
[M+NH4]+ 325.14075 182.2
[M+K]+ 346.07009 175.2
[M+H-H2O]+ 290.10419 159.5
[M+HCOO]- 352.10513 188.2
[M+CH3COO]- 366.12078 180.5
[M+Na-2H]- 328.08160 174.1
[M]+ 307.10638 174.4
[M]- 307.10748 174.4
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

No patent data available for this compound.