CID 427031

1-benzyl-1,2,3-triazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)O)C(=O)O
InChI
InChI=1S/C11H9N3O4/c15-10(16)8-9(11(17)18)14(13-12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKey
IYYBUXUZYWGZGB-UHFFFAOYSA-N
Compound name
1-benzyltriazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

28
Patents

247.05931 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06659 151.5
[M+Na]+ 270.04853 159.8
[M-H]- 246.05203 152.4
[M+NH4]+ 265.09313 164.6
[M+K]+ 286.02247 156.7
[M+H-H2O]+ 230.05657 143.1
[M+HCOO]- 292.05751 169.9
[M+CH3COO]- 306.07316 187.0
[M+Na-2H]- 268.03398 154.0
[M]+ 247.05876 151.9
[M]- 247.05986 151.9
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