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

314
Patents

284.19876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.20604 171.1
[M+Na]+ 307.18798 173.4
[M-H]- 283.19148 172.8
[M+NH4]+ 302.23258 186.6
[M+K]+ 323.16192 172.3
[M+H-H2O]+ 267.19602 164.2
[M+HCOO]- 329.19696 188.2
[M+CH3COO]- 343.21261 201.4
[M+Na-2H]- 305.17343 169.6
[M]+ 284.19821 172.6
[M]- 284.19931 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