CID 43150034

2-(1,3-dimethyl-5-oxo-4,5-dihydro-1h-pyrazol-4-yl)acetic acid hydrochloride

Structural Information

Molecular Formula
C7H10N2O3
SMILES
CC1=NN(C(=O)C1CC(=O)O)C
InChI
InChI=1S/C7H10N2O3/c1-4-5(3-6(10)11)7(12)9(2)8-4/h5H,3H2,1-2H3,(H,10,11)
InChIKey
NQMZAXGXHLUODU-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.06914 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.076416 133.5
[M+Na]+ 193.058358 143.2
[M-H]- 169.061864 133.8
[M+NH4]+ 188.102963 152.8
[M+K]+ 209.032298 141.9
[M+H-H2O]+ 153.066400 127.6
[M+HCOO]- 215.067341 153.9
[M+CH3COO]- 229.082991 177.2
[M+Na-2H]- 191.043806 135.7
[M]+ 170.06859142 134.5
[M]- 170.06968858 134.5
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.