CID 175718

Orthobenzoic acid, p-chloro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C17H21ClO3
SMILES
C1CCC(CC1)C23COC(OC2)(OC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H21ClO3/c18-15-8-6-14(7-9-15)17-19-10-16(11-20-17,12-21-17)13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2
InChIKey
LTCOJWZDVNSFSL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

308.11792 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12520 163.0
[M+Na]+ 331.10714 166.8
[M-H]- 307.11064 166.9
[M+NH4]+ 326.15174 182.0
[M+K]+ 347.08108 166.0
[M+H-H2O]+ 291.11518 154.4
[M+HCOO]- 353.11612 164.5
[M+CH3COO]- 367.13177 172.0
[M+Na-2H]- 329.09259 174.3
[M]+ 308.11737 164.3
[M]- 308.11847 164.3
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