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-2,5-dimethylpyrazole-3-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]+ 228.09788 148.5
[M+Na]+ 250.07982 157.0
[M-H]- 226.08332 148.6
[M+NH4]+ 245.12442 164.9
[M+K]+ 266.05376 155.8
[M+H-H2O]+ 210.08786 141.6
[M+HCOO]- 272.08880 169.3
[M+CH3COO]- 286.10445 189.8
[M+Na-2H]- 248.06527 148.9
[M]+ 227.09005 150.6
[M]- 227.09115 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.