CID 853901

22291-74-3

Structural Information

Molecular Formula

C₁₄H₁₁NOS

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3SC2=O

InChI

InChI=1S/C14H11NOS/c16-14-15(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2

InChIKey

RPMOZTXHJDAKOV-UHFFFAOYSA-N

Compound name

3-benzyl-1,3-benzothiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2
Patents: 241.05614 Da
Monoisotopic Mass: 3.5
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]+	242.063416	150.4
[M+Na]+	264.045358	162.5
[M-H]-	240.048864	158.1
[M+NH4]+	259.089963	170.6
[M+K]+	280.019298	157.0
[M+H-H2O]+	224.053400	143.7
[M+HCOO]-	286.054341	171.2
[M+CH3COO]-	300.069991	164.7
[M+Na-2H]-	262.030806	155.3
[M]+	241.05559142	155.1
[M]-	241.05668858	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe