CID 54775344

2-[3-(methoxycarbonyl)-5-methyl-1h-pyrazol-1-yl]acetic acid

Structural Information

Molecular Formula
C8H10N2O4
SMILES
CC1=CC(=NN1CC(=O)O)C(=O)OC
InChI
InChI=1S/C8H10N2O4/c1-5-3-6(8(13)14-2)9-10(5)4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKey
XPJIWLZMVVNUNC-UHFFFAOYSA-N
Compound name
2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.06406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07134 139.6
[M+Na]+ 221.05328 148.6
[M-H]- 197.05678 139.9
[M+NH4]+ 216.09788 157.5
[M+K]+ 237.02722 148.0
[M+H-H2O]+ 181.06132 133.1
[M+HCOO]- 243.06226 160.4
[M+CH3COO]- 257.07791 181.0
[M+Na-2H]- 219.03873 141.8
[M]+ 198.06351 142.7
[M]- 198.06461 142.7
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.