CID 69399

3-chloropropyl chloroformate

Structural Information

Molecular Formula

C₄H₆Cl₂O₂

SMILES

C(COC(=O)Cl)CCl

InChI

InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2

InChIKey

MTXMEFUEBCFWCY-UHFFFAOYSA-N

Compound name

3-chloropropyl carbonochloridate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 569
Patents: 155.97449 Da
Monoisotopic Mass: 2.1
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]+	156.981766	124.6
[M+Na]+	178.963708	133.9
[M-H]-	154.967214	124.7
[M+NH4]+	174.008313	147.0
[M+K]+	194.937648	131.2
[M+H-H2O]+	138.971750	122.4
[M+HCOO]-	200.972691	139.3
[M+CH3COO]-	214.988341	173.3
[M+Na-2H]-	176.949156	130.6
[M]+	155.97394142	129.2
[M]-	155.97503858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe