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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02596 168.2
[M+Na]+ 355.00790 172.0
[M-H]- 331.01140 167.1
[M+NH4]+ 350.05250 183.1
[M+K]+ 370.98184 165.3
[M+H-H2O]+ 315.01594 163.9
[M+HCOO]- 377.01688 170.7
[M+CH3COO]- 391.03253 207.5
[M+Na-2H]- 352.99335 166.0
[M]+ 332.01813 174.1
[M]- 332.01923 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.