CID 16227787

5-methyl-1-(3-nitrophenyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H8N4O4
SMILES
CC1=C(N=NN1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H8N4O4/c1-6-9(10(15)16)11-12-13(6)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,15,16)
InChIKey
VKYUNNZXZFGGND-UHFFFAOYSA-N
Compound name
5-methyl-1-(3-nitrophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.05455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06183 149.6
[M+Na]+ 271.04377 158.1
[M-H]- 247.04727 152.5
[M+NH4]+ 266.08837 163.0
[M+K]+ 287.01771 151.3
[M+H-H2O]+ 231.05181 145.7
[M+HCOO]- 293.05275 171.3
[M+CH3COO]- 307.06840 184.3
[M+Na-2H]- 269.02922 155.9
[M]+ 248.05400 148.7
[M]- 248.05510 148.7
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.