CID 6777

Dicyclohexyl phthalate

Structural Information

Molecular Formula
C20H26O4
SMILES
C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3
InChI
InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChIKey
VOWAEIGWURALJQ-UHFFFAOYSA-N
Compound name
dicyclohexyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

88
References

21182
Patents

330.1831 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19038 179.6
[M+Na]+ 353.17232 179.3
[M-H]- 329.17582 186.6
[M+NH4]+ 348.21692 191.7
[M+K]+ 369.14626 176.9
[M+H-H2O]+ 313.18036 170.2
[M+HCOO]- 375.18130 193.7
[M+CH3COO]- 389.19695 206.3
[M+Na-2H]- 351.15777 177.8
[M]+ 330.18255 172.7
[M]- 330.18365 172.7
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