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
4
Annotation Hits

0
References

1875
Patents

352.16745 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.174726 185.2
[M+Na]+ 375.156668 187.0
[M-H]- 351.160174 193.0
[M+NH4]+ 370.201273 196.6
[M+K]+ 391.130608 183.6
[M+H-H2O]+ 335.164710 175.2
[M+HCOO]- 397.165651 202.9
[M+CH3COO]- 411.181301 211.1
[M+Na-2H]- 373.142116 185.3
[M]+ 352.16690142 183.1
[M]- 352.16799858 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