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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.093876	156.0
[M+Na]+	291.075818	162.4
[M-H]-	267.079324	158.1
[M+NH4]+	286.120423	177.4
[M+K]+	307.049758	162.5
[M+H-H2O]+	251.083860	150.0
[M+HCOO]-	313.084801	160.3
[M+CH3COO]-	327.100451	166.7
[M+Na-2H]-	289.061266	168.9
[M]+	268.08605142	162.4
[M]-	268.08714858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.