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]+ 128.05285 120.2
[M+Na]+ 150.03479 135.4
[M-H]- 126.03829 127.3
[M+NH4]+ 145.07939 138.4
[M+K]+ 166.00873 130.9
[M+H-H2O]+ 110.04283 111.0
[M+HCOO]- 172.04377 138.0
[M+CH3COO]- 186.05942 187.3
[M+Na-2H]- 148.02024 126.6
[M]+ 127.04502 121.5
[M]- 127.04612 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.