CID 175743

Orthobenzoic acid, 3,4-dichloro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C17H20Cl2O3
SMILES
C1CCC(CC1)C23COC(OC2)(OC3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C17H20Cl2O3/c18-14-7-6-13(8-15(14)19)17-20-9-16(10-21-17,11-22-17)12-4-2-1-3-5-12/h6-8,12H,1-5,9-11H2
InChIKey
GTBFMOCRKWYAKE-UHFFFAOYSA-N
Compound name
4-cyclohexyl-1-(3,4-dichlorophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

342.07895 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08623 169.9
[M+Na]+ 365.06817 175.0
[M-H]- 341.07167 173.4
[M+NH4]+ 360.11277 188.2
[M+K]+ 381.04211 173.4
[M+H-H2O]+ 325.07621 162.3
[M+HCOO]- 387.07715 166.7
[M+CH3COO]- 401.09280 178.4
[M+Na-2H]- 363.05362 179.7
[M]+ 342.07840 172.9
[M]- 342.07950 172.9
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