CID 12335699

2-(benzenesulfinyl)acetamide

Structural Information

Molecular Formula
C8H9NO2S
SMILES
C1=CC=C(C=C1)S(=O)CC(=O)N
InChI
InChI=1S/C8H9NO2S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
InChIKey
LVRYHKVNZSNMBZ-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

183.0354 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 136.5
[M+Na]+ 206.02462 143.4
[M-H]- 182.02812 139.7
[M+NH4]+ 201.06922 155.9
[M+K]+ 221.99856 140.9
[M+H-H2O]+ 166.03266 130.4
[M+HCOO]- 228.03360 155.1
[M+CH3COO]- 242.04925 180.3
[M+Na-2H]- 204.01007 138.8
[M]+ 183.03485 136.5
[M]- 183.03595 136.5
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