CID 100582

Thiiranepropanenitrile

Structural Information

Molecular Formula
C5H7NS
SMILES
C1C(S1)CCC#N
InChI
InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2
InChIKey
ZAGXORSINWAUSP-UHFFFAOYSA-N
Compound name
3-(thiiran-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

20
Patents

113.02992 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.03720 119.5
[M+Na]+ 136.01914 131.1
[M+NH4]+ 131.06374 126.2
[M+K]+ 151.99308 122.4
[M-H]- 112.02264 120.6
[M+Na-2H]- 134.00459 125.1
[M]+ 113.02937 122.0
[M]- 113.03047 122.0
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