CID 3016091

4-chloro-2-phenoxybenzothiazole

Structural Information

Molecular Formula

C₁₃H₈ClNOS

SMILES

C1=CC=C(C=C1)OC2=NC3=C(S2)C=CC=C3Cl

InChI

InChI=1S/C13H8ClNOS/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H

InChIKey

NKVPWNHIBCRAPO-UHFFFAOYSA-N

Compound name

4-chloro-2-phenoxy-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 261.00153 Da
Monoisotopic Mass: 4.9
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]+	262.008806	152.8
[M+Na]+	283.990748	165.7
[M-H]-	259.994254	160.5
[M+NH4]+	279.035353	173.1
[M+K]+	299.964688	159.6
[M+H-H2O]+	243.998790	146.8
[M+HCOO]-	305.999731	169.1
[M+CH3COO]-	320.015381	167.1
[M+Na-2H]-	281.976196	157.8
[M]+	261.00098142	159.9
[M]-	261.00207858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe