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]+ 289.17983 168.1
[M+Na]+ 311.16177 171.7
[M-H]- 287.16527 172.5
[M+NH4]+ 306.20637 182.7
[M+K]+ 327.13571 168.8
[M+H-H2O]+ 271.16981 161.5
[M+HCOO]- 333.17075 182.8
[M+CH3COO]- 347.18640 200.8
[M+Na-2H]- 309.14722 167.9
[M]+ 288.17200 164.5
[M]- 288.17310 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.