CID 55291093

3-amino-4,4-dimethylthietan-2-one hydrochloride

Structural Information

Molecular Formula
C5H9NOS
SMILES
CC1(C(C(=O)S1)N)C
InChI
InChI=1S/C5H9NOS/c1-5(2)3(6)4(7)8-5/h3H,6H2,1-2H3
InChIKey
JZFGFIVMLZJKFB-UHFFFAOYSA-N
Compound name
3-amino-4,4-dimethylthietan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

131.04048 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.04776 121.7
[M+Na]+ 154.02970 128.6
[M-H]- 130.03320 125.4
[M+NH4]+ 149.07430 139.1
[M+K]+ 170.00364 130.2
[M+H-H2O]+ 114.03774 112.4
[M+HCOO]- 176.03868 139.0
[M+CH3COO]- 190.05433 176.5
[M+Na-2H]- 152.01515 124.7
[M]+ 131.03993 130.2
[M]- 131.04103 130.2
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.