CID 563218

1h-benzotriazole-1-propanoic acid

Structural Information

Molecular Formula
C9H9N3O2
SMILES
C1=CC=C2C(=C1)N=NN2CCC(=O)O
InChI
InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
InChIKey
NZNPMUUOXMZCBF-UHFFFAOYSA-N
Compound name
3-(benzotriazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

40
Patents

191.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 138.4
[M+Na]+ 214.058688 148.6
[M-H]- 190.062194 138.2
[M+NH4]+ 209.103293 156.1
[M+K]+ 230.032628 145.5
[M+H-H2O]+ 174.066730 130.7
[M+HCOO]- 236.067671 159.2
[M+CH3COO]- 250.083321 179.3
[M+Na-2H]- 212.044136 145.7
[M]+ 191.06892142 140.8
[M]- 191.07001858 140.8
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