CID 5272172

Schembl28258783

Structural Information

Molecular Formula

C₁₄H₈ClNOS

SMILES

C1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C14H8ClNOS/c15-10-6-7-12-11(8-10)16-14(18-12)13(17)9-4-2-1-3-5-9/h1-8H

InChIKey

QWPHTEZMECWTLT-UHFFFAOYSA-N

Compound name

(5-chloro-1,3-benzothiazol-2-yl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 273.00153 Da
Monoisotopic Mass: 4.7
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]+	274.00881	157.1
[M+Na]+	295.99075	169.4
[M-H]-	271.99425	164.8
[M+NH4]+	291.03535	176.7
[M+K]+	311.96469	162.9
[M+H-H2O]+	255.99879	151.1
[M+HCOO]-	317.99973	172.2
[M+CH3COO]-	332.01538	170.8
[M+Na-2H]-	293.97620	160.5
[M]+	273.00098	163.3
[M]-	273.00208	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe