CID 175713

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

Structural Information

Molecular Formula
C14H17ClO3
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H17ClO3/c1-10(2)13-7-16-14(17-8-13,18-9-13)11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKey
CSHUPFHSIKWIHB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0866 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09388 157.7
[M+Na]+ 291.07582 171.0
[M+NH4]+ 286.12042 171.4
[M+K]+ 307.04976 160.2
[M-H]- 267.07932 162.2
[M+Na-2H]- 289.06127 159.8
[M]+ 268.08605 161.8
[M]- 268.08715 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

No patent data available for this compound.