CID 13506642

Butyl 1-chloroethyl carbonate

Structural Information

Molecular Formula

C₇H₁₃ClO₃

SMILES

CCCCOC(=O)OC(C)Cl

InChI

InChI=1S/C7H13ClO3/c1-3-4-5-10-7(9)11-6(2)8/h6H,3-5H2,1-2H3

InChIKey

WQRYMQHLFDVPFS-UHFFFAOYSA-N

Compound name

butyl 1-chloroethyl carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 180.05533 Da
Monoisotopic Mass: 2.9
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]+	181.06261	135.7
[M+Na]+	203.04455	145.9
[M+NH4]+	198.08915	143.0
[M+K]+	219.01849	141.0
[M-H]-	179.04805	134.1
[M+Na-2H]-	201.03000	138.6
[M]+	180.05478	136.7
[M]-	180.05588	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe