CID 2793898

56718-76-4

Structural Information

Molecular Formula

C₁₂H₁₇ClO₃

SMILES

COCCC1=CC=C(C=C1)OCC(CCl)O

InChI

InChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3

InChIKey

MAVSBQOSROXJQJ-UHFFFAOYSA-N

Compound name

1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 244.08662 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]+	245.093896	152.9
[M+Na]+	267.075838	159.9
[M-H]-	243.079344	154.7
[M+NH4]+	262.120443	170.7
[M+K]+	283.049778	156.4
[M+H-H2O]+	227.083880	147.6
[M+HCOO]-	289.084821	170.1
[M+CH3COO]-	303.100471	189.5
[M+Na-2H]-	265.061286	156.7
[M]+	244.08607142	158.1
[M]-	244.08716858	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe