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]+ 223.14411 151.6
[M+Na]+ 245.12605 158.2
[M-H]- 221.12955 154.2
[M+NH4]+ 240.17065 168.4
[M+K]+ 261.09999 155.5
[M+H-H2O]+ 205.13409 144.1
[M+HCOO]- 267.13503 168.6
[M+CH3COO]- 281.15068 187.3
[M+Na-2H]- 243.11150 151.4
[M]+ 222.13628 148.4
[M]- 222.13738 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