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]+ 269.103316 157.8
[M+Na]+ 291.085258 167.0
[M-H]- 267.088764 161.1
[M+NH4]+ 286.129863 171.8
[M+K]+ 307.059198 161.9
[M+H-H2O]+ 251.093300 148.5
[M+HCOO]- 313.094241 179.3
[M+CH3COO]- 327.109891 169.4
[M+Na-2H]- 289.070706 164.9
[M]+ 268.09549142 159.2
[M]- 268.09658858 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.