CID 369333

Nsc641087

Structural Information

Molecular Formula

C₇H₁₂ClNO₃S

SMILES

CCOC(=O)CSC(=O)NCCCl

InChI

InChI=1S/C7H12ClNO3S/c1-2-12-6(10)5-13-7(11)9-4-3-8/h2-5H2,1H3,(H,9,11)

InChIKey

GOLLXOZWBUZFAO-UHFFFAOYSA-N

Compound name

ethyl 2-(2-chloroethylcarbamoylsulfanyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.02264 Da
Monoisotopic Mass: 1.4
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]+	226.02992	146.5
[M+Na]+	248.01186	153.0
[M-H]-	224.01536	146.8
[M+NH4]+	243.05646	165.7
[M+K]+	263.98580	150.3
[M+H-H2O]+	208.01990	142.0
[M+HCOO]-	270.02084	160.0
[M+CH3COO]-	284.03649	186.4
[M+Na-2H]-	245.99731	147.3
[M]+	225.02209	152.4
[M]-	225.02319	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe