CID 69345

Bis(2-chloroethyl) carbonate

Structural Information

Molecular Formula

C₅H₈Cl₂O₃

SMILES

C(CCl)OC(=O)OCCCl

InChI

InChI=1S/C5H8Cl2O3/c6-1-3-9-5(8)10-4-2-7/h1-4H2

InChIKey

WQULVXNWEYLDJY-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) carbonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 822
Patents: 185.98505 Da
Monoisotopic Mass: 1.7
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]+	186.99233	131.7
[M+Na]+	208.97427	140.7
[M-H]-	184.97777	131.7
[M+NH4]+	204.01887	152.9
[M+K]+	224.94821	138.1
[M+H-H2O]+	168.98231	129.2
[M+HCOO]-	230.98325	146.4
[M+CH3COO]-	244.99890	177.5
[M+Na-2H]-	206.95972	137.2
[M]+	185.98450	138.1
[M]-	185.98560	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe