CID 3852690

3-(2-chloroethanesulfonyl)propanamide

Structural Information

Molecular Formula

C₅H₁₀ClNO₃S

SMILES

C(CS(=O)(=O)CCCl)C(=O)N

InChI

InChI=1S/C5H10ClNO3S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H2,7,8)

InChIKey

XWTOTNHGSMIASZ-UHFFFAOYSA-N

Compound name

3-(2-chloroethylsulfonyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 199.00699 Da
Monoisotopic Mass: -1.0
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]+	200.014266	137.7
[M+Na]+	221.996208	145.7
[M-H]-	197.999714	137.9
[M+NH4]+	217.040813	157.6
[M+K]+	237.970148	142.4
[M+H-H2O]+	182.004250	134.0
[M+HCOO]-	244.005191	150.9
[M+CH3COO]-	258.020841	180.4
[M+Na-2H]-	219.981656	140.3
[M]+	199.00644142	141.5
[M]-	199.00753858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe