CID 15136779

1-cyclobutyl-3-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=NN(C(=C1)C(=O)O)C2CCC2
InChI
InChI=1S/C9H12N2O2/c1-6-5-8(9(12)13)11(10-6)7-3-2-4-7/h5,7H,2-4H2,1H3,(H,12,13)
InChIKey
PXGNEGOBPGYSJL-UHFFFAOYSA-N
Compound name
2-cyclobutyl-5-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

180.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 136.6
[M+Na]+ 203.07909 143.2
[M-H]- 179.08259 139.5
[M+NH4]+ 198.12369 148.6
[M+K]+ 219.05303 144.3
[M+H-H2O]+ 163.08713 124.7
[M+HCOO]- 225.08807 155.5
[M+CH3COO]- 239.10372 182.0
[M+Na-2H]- 201.06454 138.8
[M]+ 180.08932 144.3
[M]- 180.09042 144.3
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