CID 71755620

1,4-oxathiane-2-carbonitrile

Structural Information

Molecular Formula
C5H7NOS
SMILES
C1CSCC(O1)C#N
InChI
InChI=1S/C5H7NOS/c6-3-5-4-8-2-1-7-5/h5H,1-2,4H2
InChIKey
DLLLXDKYBSOEPT-UHFFFAOYSA-N
Compound name
1,4-oxathiane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

129.02484 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 123.0
[M+Na]+ 152.014058 132.1
[M-H]- 128.017564 127.4
[M+NH4]+ 147.058663 142.4
[M+K]+ 167.987998 131.6
[M+H-H2O]+ 112.022100 111.7
[M+HCOO]- 174.023041 136.1
[M+CH3COO]- 188.038691 181.1
[M+Na-2H]- 149.999506 128.2
[M]+ 129.02429142 117.0
[M]- 129.02538858 117.0
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.