CID 12386845

628-50-2

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

CC(C)CCOC(=O)Cl

InChI

InChI=1S/C6H11ClO2/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3

InChIKey

KCCKTIKZOIPZTG-UHFFFAOYSA-N

Compound name

3-methylbutyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 150.04475 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]+	151.05203	128.7
[M+Na]+	173.03397	136.7
[M-H]-	149.03747	129.2
[M+NH4]+	168.07857	151.0
[M+K]+	189.00791	135.6
[M+H-H2O]+	133.04201	125.5
[M+HCOO]-	195.04295	146.9
[M+CH3COO]-	209.05860	175.2
[M+Na-2H]-	171.01942	133.1
[M]+	150.04420	132.7
[M]-	150.04530	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe