CID 1229760

1,5-dimethyl-4-nitro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=C(C(=NN1C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-3-5(9(12)13)4(6(10)11)7-8(3)2/h1-2H3,(H,10,11)
InChIKey
MPGVPPJLEAXGNP-UHFFFAOYSA-N
Compound name
1,5-dimethyl-4-nitropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

185.04366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 133.6
[M+Na]+ 208.03288 143.0
[M-H]- 184.03638 134.6
[M+NH4]+ 203.07748 151.4
[M+K]+ 224.00682 138.1
[M+H-H2O]+ 168.04092 132.1
[M+HCOO]- 230.04186 156.6
[M+CH3COO]- 244.05751 173.5
[M+Na-2H]- 206.01833 139.3
[M]+ 185.04311 133.4
[M]- 185.04421 133.4
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