CID 27451

Thiosalan

Structural Information

Molecular Formula

C₁₃H₈Br₃NOS

SMILES

C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)S)Br

InChI

InChI=1S/C13H8Br3NOS/c14-7-1-3-9(4-2-7)17-13(18)10-5-8(15)6-11(16)12(10)19/h1-6,19H,(H,17,18)

InChIKey

OKHDITLYENFQED-UHFFFAOYSA-N

Compound name

3,5-dibromo-N-(4-bromophenyl)-2-sulfanylbenzamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 32
Patents: 462.78766 Da
Monoisotopic Mass: 5.0
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]+	463.794936	144.9
[M+Na]+	485.776878	152.9
[M-H]-	461.780384	152.3
[M+NH4]+	480.821483	157.8
[M+K]+	501.750818	136.8
[M+H-H2O]+	445.784920	159.2
[M+HCOO]-	507.785861	152.8
[M+CH3COO]-	521.801511	230.7
[M+Na-2H]-	483.762326	148.9
[M]+	462.78711142	186.6
[M]-	462.78820858	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe