CID 474279

S-(thiiran-2-ylmethyl) 2-(benzyloxycarbonylamino)ethanethioate

Structural Information

Molecular Formula
C13H15NO3S2
SMILES
C1C(S1)CSC(=O)CNC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H15NO3S2/c15-12(19-9-11-8-18-11)6-14-13(16)17-7-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,16)
InChIKey
ZXQWFQGUUAKJDA-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 2-(phenylmethoxycarbonylamino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.04935 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05663 156.8
[M+Na]+ 320.03857 162.8
[M-H]- 296.04207 162.8
[M+NH4]+ 315.08317 167.2
[M+K]+ 336.01251 157.8
[M+H-H2O]+ 280.04661 149.2
[M+HCOO]- 342.04755 169.9
[M+CH3COO]- 356.06320 201.5
[M+Na-2H]- 318.02402 157.8
[M]+ 297.04880 162.5
[M]- 297.04990 162.5
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.