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]+ 319.190376 177.9
[M+Na]+ 341.172318 179.9
[M-H]- 317.175824 182.6
[M+NH4]+ 336.216923 191.4
[M+K]+ 357.146258 177.6
[M+H-H2O]+ 301.180360 169.4
[M+HCOO]- 363.181301 195.4
[M+CH3COO]- 377.196951 206.1
[M+Na-2H]- 339.157766 177.2
[M]+ 318.18255142 177.7
[M]- 318.18364858 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