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]+ 171.07642 133.5
[M+Na]+ 193.05836 143.2
[M-H]- 169.06186 133.8
[M+NH4]+ 188.10296 152.8
[M+K]+ 209.03230 141.9
[M+H-H2O]+ 153.06640 127.6
[M+HCOO]- 215.06734 153.9
[M+CH3COO]- 229.08299 177.2
[M+Na-2H]- 191.04381 135.7
[M]+ 170.06859 134.5
[M]- 170.06969 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.