CID 130855613

3-hydroxythietane-3-carbonitrile

Structural Information

Molecular Formula
C4H5NOS
SMILES
C1C(CS1)(C#N)O
InChI
InChI=1S/C4H5NOS/c5-1-4(6)2-7-3-4/h6H,2-3H2
InChIKey
MYTISSYCIOCSJK-UHFFFAOYSA-N
Compound name
3-hydroxythietane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

115.009186 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.016462 116.7
[M+Na]+ 137.998404 125.0
[M-H]- 114.001910 120.2
[M+NH4]+ 133.043009 132.9
[M+K]+ 153.972344 127.6
[M+H-H2O]+ 98.006446 102.3
[M+HCOO]- 160.007387 130.2
[M+CH3COO]- 174.023037 180.6
[M+Na-2H]- 135.983852 122.2
[M]+ 115.00863742 119.7
[M]- 115.00973458 119.7
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.