CID 11789585

1-chloroethyl isopropyl carbonate

Structural Information

Molecular Formula

C₆H₁₁ClO₃

SMILES

CC(C)OC(=O)OC(C)Cl

InChI

InChI=1S/C6H11ClO3/c1-4(2)9-6(8)10-5(3)7/h4-5H,1-3H3

InChIKey

XPTPAIJDVFQPJT-UHFFFAOYSA-N

Compound name

1-chloroethyl propan-2-yl carbonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 586
Patents: 166.03967 Da
Monoisotopic Mass: 2.4
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]+	167.046946	131.2
[M+Na]+	189.028888	139.0
[M-H]-	165.032394	131.8
[M+NH4]+	184.073493	152.8
[M+K]+	205.002828	138.8
[M+H-H2O]+	149.036930	127.9
[M+HCOO]-	211.037871	148.6
[M+CH3COO]-	225.053521	177.3
[M+Na-2H]-	187.014336	134.4
[M]+	166.03912142	136.0
[M]-	166.04021858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe