CID 107345581

Dtxsid001366041

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC(C)CCN1C=C(C(=N1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-6(2)3-4-11-5-7(12(15)16)8(10-11)9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
BKXKJTBCCCJJDP-UHFFFAOYSA-N
Compound name
1-(3-methylbutyl)-4-nitropyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 148.0
[M+Na]+ 250.079818 155.0
[M-H]- 226.083324 148.3
[M+NH4]+ 245.124423 163.8
[M+K]+ 266.053758 149.8
[M+H-H2O]+ 210.087860 145.8
[M+HCOO]- 272.088801 169.1
[M+CH3COO]- 286.104451 182.2
[M+Na-2H]- 248.065266 151.6
[M]+ 227.09005142 147.9
[M]- 227.09114858 147.9
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

No patent data available for this compound.