CID 79428

Bis(chloroethyl) sulfate

Structural Information

Molecular Formula

C₄H₈Cl₂O₄S

SMILES

C(CCl)OS(=O)(=O)OCCCl

InChI

InChI=1S/C4H8Cl2O4S/c5-1-3-9-11(7,8)10-4-2-6/h1-4H2

InChIKey

IFSGLNRHVHNLRK-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 221.95204 Da
Monoisotopic Mass: 0.9
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]+	222.959316	137.0
[M+Na]+	244.941258	146.4
[M-H]-	220.944764	137.7
[M+NH4]+	239.985863	157.1
[M+K]+	260.915198	143.2
[M+H-H2O]+	204.949300	134.7
[M+HCOO]-	266.950241	146.4
[M+CH3COO]-	280.965891	180.3
[M+Na-2H]-	242.926706	141.5
[M]+	221.95149142	145.7
[M]-	221.95258858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe