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

22
Patents

113.02992 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.037196 116.7
[M+Na]+ 136.019138 132.2
[M-H]- 112.022644 124.0
[M+NH4]+ 131.063743 135.4
[M+K]+ 151.993078 128.0
[M+H-H2O]+ 96.027180 107.6
[M+HCOO]- 158.028121 134.8
[M+CH3COO]- 172.043771 184.7
[M+Na-2H]- 134.004586 123.5
[M]+ 113.02937142 117.6
[M]- 113.03046858 117.6
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