CID 148822

Thiiranebutanenitrile

Structural Information

Molecular Formula
C6H9NS
SMILES
C1C(S1)CCCC#N
InChI
InChI=1S/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2
InChIKey
GWYOVZVXBRVBBE-UHFFFAOYSA-N
Compound name
4-(thiiran-2-yl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

127.04557 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 120.2
[M+Na]+ 150.034788 135.4
[M-H]- 126.038294 127.3
[M+NH4]+ 145.079393 138.4
[M+K]+ 166.008728 130.9
[M+H-H2O]+ 110.042830 111.0
[M+HCOO]- 172.043771 138.0
[M+CH3COO]- 186.059421 187.3
[M+Na-2H]- 148.020236 126.6
[M]+ 127.04502142 121.5
[M]- 127.04611858 121.5
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

No patent data available for this compound.