CID 135501350

21732-99-0

Structural Information

Molecular Formula
C3H2N4O4
SMILES
C1(=NNC(=N1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C3H2N4O4/c8-2(9)1-4-3(6-5-1)7(10)11/h(H,8,9)(H,4,5,6)
InChIKey
GCVZEDOKZHWNLP-UHFFFAOYSA-N
Compound name
5-nitro-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

158.0076 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.01488 124.4
[M+Na]+ 180.99682 132.7
[M-H]- 157.00032 122.4
[M+NH4]+ 176.04142 140.5
[M+K]+ 196.97076 127.5
[M+H-H2O]+ 141.00486 122.0
[M+HCOO]- 203.00580 145.6
[M+CH3COO]- 217.02145 162.4
[M+Na-2H]- 178.98227 132.6
[M]+ 158.00705 120.8
[M]- 158.00815 120.8
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

patents stripe