CID 66123647

3-(4-amino-1,3-dimethyl-1h-pyrazole-5-carbonyloxy)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC1=NN(C(=C1N)C(=O)OCCC(=O)O)C
InChI
InChI=1S/C9H13N3O4/c1-5-7(10)8(12(2)11-5)9(15)16-4-3-6(13)14/h3-4,10H2,1-2H3,(H,13,14)
InChIKey
VMCFYUPFWVYBRY-UHFFFAOYSA-N
Compound name
3-(4-amino-1,3-dimethylpyrazole-5-carbonyl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 148.5
[M+Na]+ 250.079818 157.0
[M-H]- 226.083324 148.6
[M+NH4]+ 245.124423 164.9
[M+K]+ 266.053758 155.8
[M+H-H2O]+ 210.087860 141.6
[M+HCOO]- 272.088801 169.3
[M+CH3COO]- 286.104451 189.8
[M+Na-2H]- 248.065266 148.9
[M]+ 227.09005142 150.6
[M]- 227.09114858 150.6
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.