CID 21598641

195503-40-3

Structural Information

Molecular Formula
C6H9NS
SMILES
C1CSCCC1C#N
InChI
InChI=1S/C6H9NS/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
InChIKey
DQKVZWAEWJUKAX-UHFFFAOYSA-N
Compound name
thiane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
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 126.2
[M+Na]+ 150.03479 134.9
[M-H]- 126.03829 130.1
[M+NH4]+ 145.07939 146.9
[M+K]+ 166.00873 132.7
[M+H-H2O]+ 110.04283 115.1
[M+HCOO]- 172.04377 139.5
[M+CH3COO]- 186.05942 182.1
[M+Na-2H]- 148.02024 129.9
[M]+ 127.04502 118.8
[M]- 127.04612 118.8
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