CID 3042582

60012-94-4

Structural Information

Molecular Formula
C17H22O4
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2CCCCC2
InChI
InChI=1S/C17H22O4/c1-17(2,16(19)20)21-14-10-8-13(9-11-14)15(18)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,20)
InChIKey
PNVGPUQJIOROST-UHFFFAOYSA-N
Compound name
2-[4-(cyclohexanecarbonyl)phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 167.2
[M+Na]+ 313.14102 170.0
[M-H]- 289.14452 171.3
[M+NH4]+ 308.18562 181.2
[M+K]+ 329.11496 167.9
[M+H-H2O]+ 273.14906 160.2
[M+HCOO]- 335.15000 182.4
[M+CH3COO]- 349.16565 199.4
[M+Na-2H]- 311.12647 168.3
[M]+ 290.15125 164.3
[M]- 290.15235 164.3
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.