CID 67113211

1200806-67-2

Structural Information

Molecular Formula
C19H26O4
SMILES
CCCCOC(=O)C1CCCCC1C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H26O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-6,9-10,16-17H,2-3,7-8,11-14H2,1H3
InChIKey
AUJGRANHLVYNRP-UHFFFAOYSA-N
Compound name
2-O-benzyl 1-O-butyl cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

318.1831 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 177.9
[M+Na]+ 341.17232 179.9
[M-H]- 317.17582 182.6
[M+NH4]+ 336.21692 191.4
[M+K]+ 357.14626 177.6
[M+H-H2O]+ 301.18036 169.4
[M+HCOO]- 363.18130 195.4
[M+CH3COO]- 377.19695 206.1
[M+Na-2H]- 339.15777 177.2
[M]+ 318.18255 177.7
[M]- 318.18365 177.7
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

patents stripe