CID 94290

4288-84-0

Structural Information

Molecular Formula

C₆H₁₃ClO₂

SMILES

CC(C)OCC(CCl)O

InChI

InChI=1S/C6H13ClO2/c1-5(2)9-4-6(8)3-7/h5-6,8H,3-4H2,1-2H3

InChIKey

GQPJSBQMFFGZAU-UHFFFAOYSA-N

Compound name

1-chloro-3-propan-2-yloxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 25
Patents: 152.06041 Da
Monoisotopic Mass: 0.9
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]+	153.06769	130.8
[M+Na]+	175.04963	138.0
[M-H]-	151.05313	129.8
[M+NH4]+	170.09423	152.3
[M+K]+	191.02357	136.4
[M+H-H2O]+	135.05767	127.6
[M+HCOO]-	197.05861	147.2
[M+CH3COO]-	211.07426	174.1
[M+Na-2H]-	173.03508	134.5
[M]+	152.05986	133.6
[M]-	152.06096	133.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe