CID 67344978

4-methylthiane-4-carbonitrile

Structural Information

Molecular Formula
C7H11NS
SMILES
CC1(CCSCC1)C#N
InChI
InChI=1S/C7H11NS/c1-7(6-8)2-4-9-5-3-7/h2-5H2,1H3
InChIKey
SFMORNRBUKPHOS-UHFFFAOYSA-N
Compound name
4-methylthiane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

141.06122 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06850 130.6
[M+Na]+ 164.05044 139.9
[M-H]- 140.05394 134.8
[M+NH4]+ 159.09504 152.6
[M+K]+ 180.02438 137.1
[M+H-H2O]+ 124.05848 120.2
[M+HCOO]- 186.05942 143.6
[M+CH3COO]- 200.07507 184.4
[M+Na-2H]- 162.03589 135.0
[M]+ 141.06067 123.9
[M]- 141.06177 123.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe