CID 15180

1507-07-9

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NOS

SMILES

CC(=O)SC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C12H15Cl2NOS/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3

InChIKey

GVROKRSHIHCKSO-UHFFFAOYSA-N

Compound name

S-[4-[bis(2-chloroethyl)amino]phenyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 291.02515 Da
Monoisotopic Mass: 3.5
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]+	292.03243	161.3
[M+Na]+	314.01437	168.7
[M-H]-	290.01787	165.7
[M+NH4]+	309.05897	179.2
[M+K]+	329.98831	163.5
[M+H-H2O]+	274.02241	156.5
[M+HCOO]-	336.02335	170.9
[M+CH3COO]-	350.03900	202.9
[M+Na-2H]-	311.99982	161.5
[M]+	291.02460	168.3
[M]-	291.02570	168.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.