CID 415163

453576-58-4

Structural Information

Molecular Formula
C12H17NO2S
SMILES
C1CS(=O)(=O)CC1NCCC2=CC=CC=C2
InChI
InChI=1S/C12H17NO2S/c14-16(15)9-7-12(10-16)13-8-6-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
InChIKey
GJFFBAFTFQNHEX-UHFFFAOYSA-N
Compound name
1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.098 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10528 151.7
[M+Na]+ 262.08722 158.9
[M-H]- 238.09072 158.4
[M+NH4]+ 257.13182 173.2
[M+K]+ 278.06116 155.2
[M+H-H2O]+ 222.09526 145.8
[M+HCOO]- 284.09620 171.4
[M+CH3COO]- 298.11185 188.4
[M+Na-2H]- 260.07267 154.6
[M]+ 239.09745 152.0
[M]- 239.09855 152.0
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.