CID 116607

4-chloro-2-octyl-4-isothiazolin-3-one

Structural Information

Molecular Formula

C₁₁H₁₈ClNOS

SMILES

CCCCCCCCN1C(=O)C(=CS1)Cl

InChI

InChI=1S/C11H18ClNOS/c1-2-3-4-5-6-7-8-13-11(14)10(12)9-15-13/h9H,2-8H2,1H3

InChIKey

PHXZQPLQBTYCFV-UHFFFAOYSA-N

Compound name

4-chloro-2-octyl-1,2-thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 220
Patents: 247.07976 Da
Monoisotopic Mass: 4.3
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]+	248.08704	154.5
[M+Na]+	270.06898	164.1
[M-H]-	246.07248	157.1
[M+NH4]+	265.11358	174.5
[M+K]+	286.04292	159.1
[M+H-H2O]+	230.07702	149.0
[M+HCOO]-	292.07796	168.4
[M+CH3COO]-	306.09361	191.1
[M+Na-2H]-	268.05443	153.9
[M]+	247.07921	161.8
[M]-	247.08031	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe