CID 326676

4-cyano-3-tetrahydrothiophenone

Structural Information

Molecular Formula
C5H5NOS
SMILES
C1C(C(=O)CS1)C#N
InChI
InChI=1S/C5H5NOS/c6-1-4-2-8-3-5(4)7/h4H,2-3H2
InChIKey
OHPSBDAUCJNDHP-UHFFFAOYSA-N
Compound name
4-oxothiolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

184
Patents

127.009186 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.01646 121.5
[M+Na]+ 149.99840 131.2
[M+NH4]+ 145.04301 127.3
[M+K]+ 165.97234 122.8
[M-H]- 126.00191 115.7
[M+Na-2H]- 147.98385 123.6
[M]+ 127.00864 120.6
[M]- 127.00973 120.6
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

patents stripe