CID 148821

3,4-epithiobutanenitrile

Structural Information

Molecular Formula
C4H5NS
SMILES
C1C(S1)CC#N
InChI
InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2
InChIKey
BKIZJNMVTRYGSW-UHFFFAOYSA-N
Compound name
2-(thiiran-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

45
Patents

99.01427 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.02155 113.2
[M+Na]+ 122.00349 129.0
[M-H]- 98.006994 120.6
[M+NH4]+ 117.04809 132.3
[M+K]+ 137.97743 125.0
[M+H-H2O]+ 82.011530 104.2
[M+HCOO]- 144.01247 131.5
[M+CH3COO]- 158.02812 182.2
[M+Na-2H]- 119.98894 120.4
[M]+ 99.013721 113.8
[M]- 99.014819 113.8
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