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 156.0
[M+Na]+ 291.07582 162.4
[M-H]- 267.07932 158.1
[M+NH4]+ 286.12042 177.4
[M+K]+ 307.04976 162.5
[M+H-H2O]+ 251.08386 150.0
[M+HCOO]- 313.08480 160.3
[M+CH3COO]- 327.10045 166.7
[M+Na-2H]- 289.06127 168.9
[M]+ 268.08605 162.4
[M]- 268.08715 162.4
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.