CID 91688

64359-81-5

Structural Information

Molecular Formula

C₁₁H₁₇Cl₂NOS

SMILES

CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl

InChI

InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3

InChIKey

PORQOHRXAJJKGK-UHFFFAOYSA-N

Compound name

4,5-dichloro-2-octyl-1,2-thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 55
References: 10964
Patents: 281.0408 Da
Monoisotopic Mass: 5.1
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]+	282.04808	160.4
[M+Na]+	304.03002	170.9
[M-H]-	280.03352	162.7
[M+NH4]+	299.07462	179.6
[M+K]+	320.00396	164.6
[M+H-H2O]+	264.03806	155.8
[M+HCOO]-	326.03900	169.0
[M+CH3COO]-	340.05465	196.7
[M+Na-2H]-	302.01547	158.4
[M]+	281.04025	168.5
[M]-	281.04135	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe