CID 21795174

111248-91-0

Structural Information

Molecular Formula

C₇H₆ClNO₂S

SMILES

C1C2=C(C=C(C=C2)Cl)NS1(=O)=O

InChI

InChI=1S/C7H6ClNO2S/c8-6-2-1-5-4-12(10,11)9-7(5)3-6/h1-3,9H,4H2

InChIKey

BGWCGHAJKBRBOH-UHFFFAOYSA-N

Compound name

6-chloro-1,3-dihydro-2,1-benzothiazole 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 202.98077 Da
Monoisotopic Mass: 1.1
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]+	203.98805	135.2
[M+Na]+	225.96999	147.7
[M-H]-	201.97349	138.3
[M+NH4]+	221.01459	159.1
[M+K]+	241.94393	142.5
[M+H-H2O]+	185.97803	132.0
[M+HCOO]-	247.97897	148.1
[M+CH3COO]-	261.99462	149.5
[M+Na-2H]-	223.95544	140.2
[M]+	202.98022	138.2
[M]-	202.98132	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe