CID 4586058

N-chlorosaccharin

Structural Information

Molecular Formula

C₇H₄ClNO₃S

SMILES

C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)Cl

InChI

InChI=1S/C7H4ClNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H

InChIKey

VKWMGUNWDFIWNW-UHFFFAOYSA-N

Compound name

2-chloro-1,1-dioxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1027
Patents: 216.96004 Da
Monoisotopic Mass: 1.2
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]+	217.967316	136.4
[M+Na]+	239.949258	150.2
[M-H]-	215.952764	141.2
[M+NH4]+	234.993863	160.5
[M+K]+	255.923198	145.9
[M+H-H2O]+	199.957300	133.1
[M+HCOO]-	261.958241	151.0
[M+CH3COO]-	275.973891	180.0
[M+Na-2H]-	237.934706	141.3
[M]+	216.95949142	142.3
[M]-	216.96058858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe