CID 331771

Nsc326384

Structural Information

Molecular Formula

C₁₆H₁₃ClN₂O₂S₂

SMILES

C1=CC=C2C(=C1)N=C(S2)SCCOC(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H13ClN2O2S2/c17-11-5-7-12(8-6-11)18-15(20)21-9-10-22-16-19-13-3-1-2-4-14(13)23-16/h1-8H,9-10H2,(H,18,20)

InChIKey

ZKJALWCKLCBUBM-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-(4-chlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 364.0107 Da
Monoisotopic Mass: 4.2
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]+	365.017976	177.6
[M+Na]+	386.999918	188.0
[M-H]-	363.003424	184.5
[M+NH4]+	382.044523	193.5
[M+K]+	402.973858	180.7
[M+H-H2O]+	347.007960	171.6
[M+HCOO]-	409.008901	187.9
[M+CH3COO]-	423.024551	188.8
[M+Na-2H]-	384.985366	179.9
[M]+	364.01015142	185.9
[M]-	364.01124858	185.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.