CID 95357

597-33-1

Structural Information

Molecular Formula

SMILES

CC(CO)(CCl)O

InChI

InChI=1S/C4H9ClO2/c1-4(7,2-5)3-6/h6-7H,2-3H2,1H3

InChIKey

AVVXLRRTQZKHSP-UHFFFAOYSA-N

Compound name

3-chloro-2-methylpropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 89
Patents: 124.029106 Da
Monoisotopic Mass: -0.3
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]+	125.036382	122.2
[M+Na]+	147.018324	130.6
[M-H]-	123.021830	120.2
[M+NH4]+	142.062929	144.2
[M+K]+	162.992264	128.2
[M+H-H2O]+	107.026366	120.1
[M+HCOO]-	169.027307	138.1
[M+CH3COO]-	183.042957	164.0
[M+Na-2H]-	145.003772	129.6
[M]+	124.02855742	123.0
[M]-	124.02965458	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe