CID 44146056

72987-30-5

Structural Information

Molecular Formula
C18H24O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)C2CCCCC2C(=O)O
InChI
InChI=1S/C18H24O3/c1-18(2,3)13-10-8-12(9-11-13)16(19)14-6-4-5-7-15(14)17(20)21/h8-11,14-15H,4-7H2,1-3H3,(H,20,21)
InChIKey
RGZKVJBXOPUNEE-UHFFFAOYSA-N
Compound name
2-(4-tert-butylbenzoyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 168.1
[M+Na]+ 311.161768 171.7
[M-H]- 287.165274 172.5
[M+NH4]+ 306.206373 182.7
[M+K]+ 327.135708 168.8
[M+H-H2O]+ 271.169810 161.5
[M+HCOO]- 333.170751 182.8
[M+CH3COO]- 347.186401 200.8
[M+Na-2H]- 309.147216 167.9
[M]+ 288.17200142 164.5
[M]- 288.17309858 164.5
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.