CID 16281

Brn 2811877

Structural Information

Molecular Formula

C₁₂H₁₅Br₂NOS

SMILES

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

InChI

InChI=1S/C12H15Br2NOS/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3

InChIKey

RJTQXAGEXLGPGB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 378.9241 Da
Monoisotopic Mass: 3.9
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]+	379.93138	149.3
[M+Na]+	401.91332	158.9
[M-H]-	377.91682	156.8
[M+NH4]+	396.95792	166.8
[M+K]+	417.88726	142.5
[M+H-H2O]+	361.92136	156.0
[M+HCOO]-	423.92230	161.8
[M+CH3COO]-	437.93795	217.5
[M+Na-2H]-	399.89877	153.5
[M]+	378.92355	186.2
[M]-	378.92465	186.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.