CID 15650388

3-nitro-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H3N3O4
SMILES
C1=NNC(=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C4H3N3O4/c8-4(9)2-1-5-6-3(2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKey
KTIIXGKNWFWDGX-UHFFFAOYSA-N
Compound name
5-nitro-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

157.01236 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.01964 125.2
[M+Na]+ 180.00158 133.2
[M-H]- 156.00508 124.4
[M+NH4]+ 175.04618 142.8
[M+K]+ 195.97552 127.9
[M+H-H2O]+ 140.00962 123.6
[M+HCOO]- 202.01056 147.4
[M+CH3COO]- 216.02621 162.4
[M+Na-2H]- 177.98703 132.7
[M]+ 157.01181 121.6
[M]- 157.01291 121.6
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