CID 22014760

1-cyclohexyl-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC1=C(C(=NN1C2CCCCC2)C)C(=O)O
InChI
InChI=1S/C12H18N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3,(H,15,16)
InChIKey
WPBODDJXYWBGRV-UHFFFAOYSA-N
Compound name
1-cyclohexyl-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.13683 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 151.6
[M+Na]+ 245.126048 158.2
[M-H]- 221.129554 154.2
[M+NH4]+ 240.170653 168.4
[M+K]+ 261.099988 155.5
[M+H-H2O]+ 205.134090 144.1
[M+HCOO]- 267.135031 168.6
[M+CH3COO]- 281.150681 187.3
[M+Na-2H]- 243.111496 151.4
[M]+ 222.13628142 148.4
[M]- 222.13737858 148.4
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