CID 3047819

Bis(4-methylcyclohexyl) adipate

Structural Information

Molecular Formula
C20H34O4
SMILES
CC1CCC(CC1)OC(=O)CCCCC(=O)OC2CCC(CC2)C
InChI
InChI=1S/C20H34O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h15-18H,3-14H2,1-2H3
InChIKey
UMHIOUCCNOWTEQ-UHFFFAOYSA-N
Compound name
bis(4-methylcyclohexyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

338.2457 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.252976 186.0
[M+Na]+ 361.234918 185.6
[M-H]- 337.238424 189.7
[M+NH4]+ 356.279523 198.8
[M+K]+ 377.208858 183.7
[M+H-H2O]+ 321.242960 177.9
[M+HCOO]- 383.243901 198.8
[M+CH3COO]- 397.259551 211.5
[M+Na-2H]- 359.220366 181.3
[M]+ 338.24515142 182.3
[M]- 338.24624858 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe