CID 2724375

Schembl28174034

Structural Information

Molecular Formula

C₇H₈ClNO₂S

SMILES

CC1=CC=C(C=C1)S(=NCl)(=O)O

InChI

InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3,(H,9,10,11)

InChIKey

VQWVWLDBJISZHX-UHFFFAOYSA-N

Compound name

N-chloro-4-methylbenzenesulfonimidic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.99643 Da
Monoisotopic Mass: 2.8
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]+	206.003706	137.9
[M+Na]+	227.985648	147.8
[M-H]-	203.989154	142.5
[M+NH4]+	223.030253	158.3
[M+K]+	243.959588	143.6
[M+H-H2O]+	187.993690	133.6
[M+HCOO]-	249.994631	153.5
[M+CH3COO]-	264.010281	180.9
[M+Na-2H]-	225.971096	143.7
[M]+	204.99588142	141.6
[M]-	204.99697858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe