CID 44150523

Hexanedioic acid, cyclohexyl hexyl ester

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCCCOC(=O)CCCCC(=O)OC1CCCCC1
InChI
InChI=1S/C18H32O4/c1-2-3-4-10-15-21-17(19)13-8-9-14-18(20)22-16-11-6-5-7-12-16/h16H,2-15H2,1H3
InChIKey
SXKCDRRSQHPBOI-UHFFFAOYSA-N
Compound name
6-O-cyclohexyl 1-O-hexyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2105
Patents

312.23007 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 181.0
[M+Na]+ 335.21929 181.5
[M-H]- 311.22279 181.9
[M+NH4]+ 330.26389 195.1
[M+K]+ 351.19323 179.9
[M+H-H2O]+ 295.22733 173.4
[M+HCOO]- 357.22827 197.5
[M+CH3COO]- 371.24392 206.1
[M+Na-2H]- 333.20474 179.0
[M]+ 312.22952 182.9
[M]- 312.23062 182.9
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