CID 838409

62001-42-7

Structural Information

Molecular Formula
C14H12N4O2
SMILES
C1=CC=C2C(=C1)N=NN2CNC3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C14H12N4O2/c19-14(20)10-4-3-5-11(8-10)15-9-18-13-7-2-1-6-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)
InChIKey
LEMGAEUKCNKGIB-UHFFFAOYSA-N
Compound name
3-(benzotriazol-1-ylmethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.09604 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10332 157.8
[M+Na]+ 291.08526 167.0
[M-H]- 267.08876 161.1
[M+NH4]+ 286.12986 171.8
[M+K]+ 307.05920 161.9
[M+H-H2O]+ 251.09330 148.5
[M+HCOO]- 313.09424 179.3
[M+CH3COO]- 327.10989 169.4
[M+Na-2H]- 289.07071 164.9
[M]+ 268.09549 159.2
[M]- 268.09659 159.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.