CID 175717

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

Structural Information

Molecular Formula
C16H19ClO3
SMILES
C1CCC(C1)C23COC(OC2)(OC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H19ClO3/c17-14-7-5-13(6-8-14)16-18-9-15(10-19-16,11-20-16)12-3-1-2-4-12/h5-8,12H,1-4,9-11H2
InChIKey
WGCBPIAYXGNYHZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-cyclopentyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.10226 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10954 158.6
[M+Na]+ 317.09148 163.9
[M-H]- 293.09498 163.0
[M+NH4]+ 312.13608 180.2
[M+K]+ 333.06542 162.6
[M+H-H2O]+ 277.09952 152.1
[M+HCOO]- 339.10046 162.6
[M+CH3COO]- 353.11611 168.9
[M+Na-2H]- 315.07693 168.6
[M]+ 294.10171 161.8
[M]- 294.10281 161.8
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