CID 44588769

Tta-4

Structural Information

Molecular Formula

C₁₆H₁₀BrCl₂N₃OS₂

SMILES

C1=CC=C(C(=C1)NC(=O)CSC2=C(N=NS2)C3=C(C=C(C=C3)Cl)Cl)Br

InChI

InChI=1S/C16H10BrCl2N3OS2/c17-11-3-1-2-4-13(11)20-14(23)8-24-16-15(21-22-25-16)10-6-5-9(18)7-12(10)19/h1-7H,8H2,(H,20,23)

InChIKey

ILPKSMBCMUDKMM-UHFFFAOYSA-N

Compound name

N-(2-bromophenyl)-2-[4-(2,4-dichlorophenyl)thiadiazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 472.88257 Da
Monoisotopic Mass: 5.8
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]+	473.88985	173.7
[M+Na]+	495.87179	188.6
[M-H]-	471.87529	184.1
[M+NH4]+	490.91639	188.1
[M+K]+	511.84573	172.5
[M+H-H2O]+	455.87983	174.3
[M+HCOO]-	517.88077	176.9
[M+CH3COO]-	531.89642	186.5
[M+Na-2H]-	493.85724	175.5
[M]+	472.88202	198.1
[M]-	472.88312	198.1

Literature stripe

literature stripe

Patent stripe

patents stripe