CID 117493

25451-05-2

Structural Information

Molecular Formula

C₁₁H₁₅ClO₂

SMILES

CCC(CO)(CO)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H15ClO2/c1-2-11(7-13,8-14)9-3-5-10(12)6-4-9/h3-6,13-14H,2,7-8H2,1H3

InChIKey

PKVHOAMFMQZDHR-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-2-ethylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.07605 Da
Monoisotopic Mass: 2.1
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]+	215.08333	146.1
[M+Na]+	237.06527	154.0
[M-H]-	213.06877	147.1
[M+NH4]+	232.10987	164.7
[M+K]+	253.03921	149.2
[M+H-H2O]+	197.07331	142.1
[M+HCOO]-	259.07425	161.4
[M+CH3COO]-	273.08990	181.5
[M+Na-2H]-	235.05072	151.9
[M]+	214.07550	147.8
[M]-	214.07660	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe