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

18
Patents

141.06122 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.068496 130.6
[M+Na]+ 164.050438 139.9
[M-H]- 140.053944 134.8
[M+NH4]+ 159.095043 152.6
[M+K]+ 180.024378 137.1
[M+H-H2O]+ 124.058480 120.2
[M+HCOO]- 186.059421 143.6
[M+CH3COO]- 200.075071 184.4
[M+Na-2H]- 162.035886 135.0
[M]+ 141.06067142 123.9
[M]- 141.06176858 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