CID 931157

4-[(3-nitro-1h-1,2,4-triazol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C10H8N4O4
SMILES
C1=CC(=CC=C1CN2C=NC(=N2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H8N4O4/c15-9(16)8-3-1-7(2-4-8)5-13-6-11-10(12-13)14(17)18/h1-4,6H,5H2,(H,15,16)
InChIKey
PIXUDTSYBZWQLQ-UHFFFAOYSA-N
Compound name
4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.05455 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.061826 149.6
[M+Na]+ 271.043768 157.1
[M-H]- 247.047274 152.0
[M+NH4]+ 266.088373 162.5
[M+K]+ 287.017708 150.3
[M+H-H2O]+ 231.051810 145.3
[M+HCOO]- 293.052751 171.2
[M+CH3COO]- 307.068401 183.1
[M+Na-2H]- 269.029216 156.4
[M]+ 248.05400142 148.2
[M]- 248.05509858 148.2
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.