CID 43124145

4-(1-methyl-1h-pyrazol-4-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CN1C=C(C=N1)C(=O)CCC(=O)O
InChI
InChI=1S/C8H10N2O3/c1-10-5-6(4-9-10)7(11)2-3-8(12)13/h4-5H,2-3H2,1H3,(H,12,13)
InChIKey
KPVKSNIFDPDNHO-UHFFFAOYSA-N
Compound name
4-(1-methylpyrazol-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.06914 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.07642 139.0
[M+Na]+ 205.05836 148.4
[M+NH4]+ 200.10296 144.5
[M+K]+ 221.03230 146.9
[M-H]- 181.06186 136.8
[M+Na-2H]- 203.04381 141.9
[M]+ 182.06859 139.2
[M]- 182.06969 139.2
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.