CID 71316501

Ethionamide sulfoxide

Structural Information

Molecular Formula
C8H10N2OS
SMILES
CCC1=NC=CC(=C1)C(=S=O)N
InChI
InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3
InChIKey
QDQQNGZRIJPDGA-UHFFFAOYSA-N
Compound name
(2-ethylpyridin-4-yl)-sulfinylmethanamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

182.05139 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.05867 137.6
[M+Na]+ 205.04061 148.9
[M+NH4]+ 200.08521 145.5
[M+K]+ 221.01455 141.3
[M-H]- 181.04411 139.2
[M+Na-2H]- 203.02606 143.1
[M]+ 182.05084 139.9
[M]- 182.05194 139.9
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

No patent data available for this compound.