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]+ 116.01646 116.7
[M+Na]+ 137.99840 125.0
[M-H]- 114.00191 120.2
[M+NH4]+ 133.04301 132.9
[M+K]+ 153.97234 127.6
[M+H-H2O]+ 98.006446 102.3
[M+HCOO]- 160.00739 130.2
[M+CH3COO]- 174.02304 180.6
[M+Na-2H]- 135.98385 122.2
[M]+ 115.00864 119.7
[M]- 115.00973 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.