CID 146155338

2416234-55-2

Structural Information

Molecular Formula
C5H9NO3S
SMILES
COC(=O)C1CS(=N)(=O)C1
InChI
InChI=1S/C5H9NO3S/c1-9-5(7)4-2-10(6,8)3-4/h4,6H,2-3H2,1H3
InChIKey
VYRGEOIHOCPMIG-UHFFFAOYSA-N
Compound name
methyl 1-imino-1-oxothietane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.03032 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.03760 127.7
[M+Na]+ 186.01954 133.4
[M-H]- 162.02304 131.4
[M+NH4]+ 181.06414 143.5
[M+K]+ 201.99348 135.7
[M+H-H2O]+ 146.02758 117.7
[M+HCOO]- 208.02852 145.3
[M+CH3COO]- 222.04417 178.6
[M+Na-2H]- 184.00499 131.2
[M]+ 163.02977 137.4
[M]- 163.03087 137.4
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.