CID 118244

1,4-cyclohexanedimethanol, dibenzoate

Structural Information

Molecular Formula
C22H24O4
SMILES
C1CC(CCC1COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H24O4/c23-21(19-7-3-1-4-8-19)25-15-17-11-13-18(14-12-17)16-26-22(24)20-9-5-2-6-10-20/h1-10,17-18H,11-16H2
InChIKey
CVPZXHCZKMFVOZ-UHFFFAOYSA-N
Compound name
[4-(benzoyloxymethyl)cyclohexyl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1887
Patents

352.16745 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17473 185.2
[M+Na]+ 375.15667 187.0
[M-H]- 351.16017 193.0
[M+NH4]+ 370.20127 196.6
[M+K]+ 391.13061 183.6
[M+H-H2O]+ 335.16471 175.2
[M+HCOO]- 397.16565 202.9
[M+CH3COO]- 411.18130 211.1
[M+Na-2H]- 373.14212 185.3
[M]+ 352.16690 183.1
[M]- 352.16800 183.1
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