CID 3278377

2416233-64-0

Structural Information

Molecular Formula
C5H9NOS
SMILES
C1CSCC(C1=O)N
InChI
InChI=1S/C5H9NOS/c6-4-3-8-2-1-5(4)7/h4H,1-3,6H2
InChIKey
PEYGOIRREMATTL-UHFFFAOYSA-N
Compound name
3-aminothian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

131.04048 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 123.8
[M+Na]+ 154.02970 130.2
[M-H]- 130.03320 126.7
[M+NH4]+ 149.07430 145.6
[M+K]+ 170.00364 128.4
[M+H-H2O]+ 114.03774 118.6
[M+HCOO]- 176.03868 140.6
[M+CH3COO]- 190.05433 170.5
[M+Na-2H]- 152.01515 126.4
[M]+ 131.03993 119.5
[M]- 131.04103 119.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.