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

3
Patents

213.07495 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.08223 143.2
[M+Na]+ 236.06417 151.8
[M-H]- 212.06767 143.9
[M+NH4]+ 231.10877 159.9
[M+K]+ 252.03811 146.3
[M+H-H2O]+ 196.07221 141.3
[M+HCOO]- 258.07315 165.5
[M+CH3COO]- 272.08880 179.6
[M+Na-2H]- 234.04962 147.8
[M]+ 213.07440 143.7
[M]- 213.07550 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