CID 14849282

1,4-cyclohexanedicarboxylic acid, 1,4-dibutyl ester

Structural Information

Molecular Formula
C16H28O4
SMILES
CCCCOC(=O)C1CCC(CC1)C(=O)OCCCC
InChI
InChI=1S/C16H28O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h13-14H,3-12H2,1-2H3
InChIKey
QGUFKMSGOYILME-UHFFFAOYSA-N
Compound name
dibutyl cyclohexane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

342
Patents

284.19876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.206036 171.1
[M+Na]+ 307.187978 173.4
[M-H]- 283.191484 172.8
[M+NH4]+ 302.232583 186.6
[M+K]+ 323.161918 172.3
[M+H-H2O]+ 267.196020 164.2
[M+HCOO]- 329.196961 188.2
[M+CH3COO]- 343.212611 201.4
[M+Na-2H]- 305.173426 169.6
[M]+ 284.19821142 172.6
[M]- 284.19930858 172.6
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