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
2
Annotation Hits

18
References

647
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 155.0
[M+Na]+ 271.09408 158.9
[M-H]- 247.09758 159.4
[M+NH4]+ 266.13868 170.7
[M+K]+ 287.06802 156.8
[M+H-H2O]+ 231.10212 147.9
[M+HCOO]- 293.10306 172.8
[M+CH3COO]- 307.11871 189.4
[M+Na-2H]- 269.07953 156.6
[M]+ 248.10431 151.4
[M]- 248.10541 151.4
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