CID 83193

13165-68-9

Structural Information

Molecular Formula
C6H4ClNOS
SMILES
C1=CC(=CC=C1N=S=O)Cl
InChI
InChI=1S/C6H4ClNOS/c7-5-1-3-6(4-2-5)8-10-9/h1-4H
InChIKey
GTKDDSPQJMLGOM-UHFFFAOYSA-N
Compound name
1-chloro-4-(sulfinylamino)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

172.97021 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.97749 128.3
[M+Na]+ 195.95943 138.9
[M-H]- 171.96293 134.2
[M+NH4]+ 191.00403 150.7
[M+K]+ 211.93337 135.0
[M+H-H2O]+ 155.96747 123.6
[M+HCOO]- 217.96841 147.0
[M+CH3COO]- 231.98406 178.2
[M+Na-2H]- 193.94488 134.2
[M]+ 172.96966 132.5
[M]- 172.97076 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe