CID 43805624

3-cyclohexyl-1-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H16N2O2
SMILES
CN1C=C(C(=N1)C2CCCCC2)C(=O)O
InChI
InChI=1S/C11H16N2O2/c1-13-7-9(11(14)15)10(12-13)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,14,15)
InChIKey
LSVWZGCNANSDGR-UHFFFAOYSA-N
Compound name
3-cyclohexyl-1-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.12119 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.12847 147.4
[M+Na]+ 231.11041 153.4
[M-H]- 207.11391 149.7
[M+NH4]+ 226.15501 164.4
[M+K]+ 247.08435 150.9
[M+H-H2O]+ 191.11845 139.7
[M+HCOO]- 253.11939 164.7
[M+CH3COO]- 267.13504 183.1
[M+Na-2H]- 229.09586 148.3
[M]+ 208.12064 143.3
[M]- 208.12174 143.3
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

No patent data available for this compound.