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

6
Patents

158.0076 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.014876 124.4
[M+Na]+ 180.996818 132.7
[M-H]- 157.000324 122.4
[M+NH4]+ 176.041423 140.5
[M+K]+ 196.970758 127.5
[M+H-H2O]+ 141.004860 122.0
[M+HCOO]- 203.005801 145.6
[M+CH3COO]- 217.021451 162.4
[M+Na-2H]- 178.982266 132.6
[M]+ 158.00705142 120.8
[M]- 158.00814858 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