CID 1229771

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

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=NN(C(=C1[N+](=O)[O-])C(=O)O)C
InChI
InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
InChIKey
MCTUAJONAXPWLC-UHFFFAOYSA-N
Compound name
2,5-dimethyl-4-nitropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

56
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

literature stripe

Patent stripe

patents stripe