CID 165618

Monocyclohexyl phthalate

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
InChIKey
PMDKYLLIOLFQPO-UHFFFAOYSA-N
Compound name
2-cyclohexyloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

601
Patents

248.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 155.9
[M+Na]+ 271.09408 166.4
[M+NH4]+ 266.13868 163.0
[M+K]+ 287.06802 161.4
[M-H]- 247.09758 158.1
[M+Na-2H]- 269.07953 161.4
[M]+ 248.10431 157.7
[M]- 248.10541 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe