CID 4137846

3-(3,5-dimethyl-4-nitro-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C8H11N3O4
SMILES
CC1=C(C(=NN1CCC(=O)O)C)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
VGKCUVQITAZDAF-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

213.07495 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.082226 143.2
[M+Na]+ 236.064168 151.8
[M-H]- 212.067674 143.9
[M+NH4]+ 231.108773 159.9
[M+K]+ 252.038108 146.3
[M+H-H2O]+ 196.072210 141.3
[M+HCOO]- 258.073151 165.5
[M+CH3COO]- 272.088801 179.6
[M+Na-2H]- 234.049616 147.8
[M]+ 213.07440142 143.7
[M]- 213.07549858 143.7
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