CID 13366

S-176 mustard

Structural Information

Molecular Formula

C₁₀H₁₈Cl₂N₂O₂S₂

SMILES

C(CNC(=O)CSCCCl)NC(=O)CSCCCl

InChI

InChI=1S/C10H18Cl2N2O2S2/c11-1-5-17-7-9(15)13-3-4-14-10(16)8-18-6-2-12/h1-8H2,(H,13,15)(H,14,16)

InChIKey

UFNLPKGIMRMNLG-UHFFFAOYSA-N

Compound name

2-(2-chloroethylsulfanyl)-N-[2-[[2-(2-chloroethylsulfanyl)acetyl]amino]ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.01868 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]+	333.025956	168.2
[M+Na]+	355.007898	172.0
[M-H]-	331.011404	167.1
[M+NH4]+	350.052503	183.1
[M+K]+	370.981838	165.3
[M+H-H2O]+	315.015940	163.9
[M+HCOO]-	377.016881	170.7
[M+CH3COO]-	391.032531	207.5
[M+Na-2H]-	352.993346	166.0
[M]+	332.01813142	174.1
[M]-	332.01922858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.