CID 82394911

3-methyl-1-(oxan-4-yl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H14N2O3
SMILES
CC1=NN(C(=C1)C(=O)O)C2CCOCC2
InChI
InChI=1S/C10H14N2O3/c1-7-6-9(10(13)14)12(11-7)8-2-4-15-5-3-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKey
XIIASWIZJSTFQH-UHFFFAOYSA-N
Compound name
5-methyl-2-(oxan-4-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

210.10045 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.10773 146.4
[M+Na]+ 233.08967 156.7
[M+NH4]+ 228.13427 152.9
[M+K]+ 249.06361 154.7
[M-H]- 209.09317 148.3
[M+Na-2H]- 231.07512 150.1
[M]+ 210.09990 148.0
[M]- 210.10100 148.0
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