CID 54593613

227278-83-3

Structural Information

Molecular Formula

C₇H₄ClNO₂S₂

SMILES

C1=CC2=C(C=C1S(=O)(=O)Cl)N=CS2

InChI

InChI=1S/C7H4ClNO2S2/c8-13(10,11)5-1-2-7-6(3-5)9-4-12-7/h1-4H

InChIKey

LDHVFSWXNMEGPU-UHFFFAOYSA-N

Compound name

1,3-benzothiazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 232.9372 Da
Monoisotopic Mass: 2.0
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]+	233.944476	144.0
[M+Na]+	255.926418	157.7
[M-H]-	231.929924	148.8
[M+NH4]+	250.971023	165.6
[M+K]+	271.900358	152.3
[M+H-H2O]+	215.934460	140.4
[M+HCOO]-	277.935401	154.1
[M+CH3COO]-	291.951051	158.2
[M+Na-2H]-	253.911866	148.8
[M]+	232.93665142	151.2
[M]-	232.93774858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe