CID 27759

2-propanol, 1-butoxy-3-chloro-

Structural Information

Molecular Formula

C₇H₁₅ClO₂

SMILES

CCCCOCC(CCl)O

InChI

InChI=1S/C7H15ClO2/c1-2-3-4-10-6-7(9)5-8/h7,9H,2-6H2,1H3

InChIKey

IZHGMMBZJWHGND-UHFFFAOYSA-N

Compound name

1-butoxy-3-chloropropan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 70
Patents: 166.07605 Da
Monoisotopic Mass: 1.3
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]+	167.08333	135.5
[M+Na]+	189.06527	142.4
[M-H]-	165.06877	134.1
[M+NH4]+	184.10987	156.4
[M+K]+	205.03921	140.2
[M+H-H2O]+	149.07331	132.0
[M+HCOO]-	211.07425	152.5
[M+CH3COO]-	225.08990	176.2
[M+Na-2H]-	187.05072	139.9
[M]+	166.07550	139.3
[M]-	166.07660	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe