CID 100800

Thioacetamide-s-oxide

Structural Information

Molecular Formula
C2H5NOS
SMILES
CC(=S=O)N
InChI
InChI=1S/C2H5NOS/c1-2(3)5-4/h3H2,1H3
InChIKey
DRLWOIKWASTVIQ-UHFFFAOYSA-N
Compound name
1-sulfinylethanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

116
Patents

91.009186 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 92.016462 113.2
[M+Na]+ 113.99840 121.5
[M-H]- 90.001910 113.8
[M+NH4]+ 109.04301 136.7
[M+K]+ 129.97234 120.4
[M+H-H2O]+ 74.006446 108.8
[M+HCOO]- 136.00739 132.5
[M+CH3COO]- 150.02304 163.3
[M+Na-2H]- 111.98385 116.6
[M]+ 91.008637 112.4
[M]- 91.009735 112.4
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