CID 86812060

1-methyl-3-(oxolan-3-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O3
SMILES
CN1C=C(C(=N1)C2CCOC2)C(=O)O
InChI
InChI=1S/C9H12N2O3/c1-11-4-7(9(12)13)8(10-11)6-2-3-14-5-6/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKey
VQYPIWNLJDWUTN-UHFFFAOYSA-N
Compound name
1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.0848 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09208 141.0
[M+Na]+ 219.07402 148.7
[M-H]- 195.07752 144.8
[M+NH4]+ 214.11862 159.1
[M+K]+ 235.04796 148.4
[M+H-H2O]+ 179.08206 134.4
[M+HCOO]- 241.08300 160.5
[M+CH3COO]- 255.09865 179.3
[M+Na-2H]- 217.05947 142.3
[M]+ 196.08425 140.6
[M]- 196.08535 140.6
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

patents stripe