CID 252398

23385-34-4

Structural Information

Molecular Formula

C₁₀H₉NOS₂

SMILES

CC(=O)CSC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C10H9NOS2/c1-7(12)6-13-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3

InChIKey

YKOPAUBBWPNUKT-UHFFFAOYSA-N

Compound name

1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 223.01256 Da
Monoisotopic Mass: 2.9
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]+	224.01984	144.4
[M+Na]+	246.00178	157.1
[M+NH4]+	241.04638	154.3
[M+K]+	261.97572	148.0
[M-H]-	222.00528	146.9
[M+Na-2H]-	243.98723	149.9
[M]+	223.01201	148.0
[M]-	223.01311	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe