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]+ 240.105276 151.7
[M+Na]+ 262.087218 158.9
[M-H]- 238.090724 158.4
[M+NH4]+ 257.131823 173.2
[M+K]+ 278.061158 155.2
[M+H-H2O]+ 222.095260 145.8
[M+HCOO]- 284.096201 171.4
[M+CH3COO]- 298.111851 188.4
[M+Na-2H]- 260.072666 154.6
[M]+ 239.09745142 152.0
[M]- 239.09854858 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.