CID 131343494

3-hydroxy-1,1-dioxo-1lambda6-thietane-3-carbonitrile

Structural Information

Molecular Formula
C4H5NO3S
SMILES
C1C(CS1(=O)=O)(C#N)O
InChI
InChI=1S/C4H5NO3S/c5-1-4(6)2-9(7,8)3-4/h6H,2-3H2
InChIKey
OZWHEHPLLDYEEX-UHFFFAOYSA-N
Compound name
3-hydroxy-1,1-dioxothietane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

146.99901 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.006286 123.5
[M+Na]+ 169.988228 133.2
[M-H]- 145.991734 127.5
[M+NH4]+ 165.032833 140.3
[M+K]+ 185.962168 135.3
[M+H-H2O]+ 129.996270 110.4
[M+HCOO]- 191.997211 137.4
[M+CH3COO]- 206.012861 183.4
[M+Na-2H]- 167.973676 129.5
[M]+ 146.99846142 128.4
[M]- 146.99955858 128.4
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.