CID 5319789

7-(methylthio)heptanenitrile

Structural Information

Molecular Formula
C8H15NS
SMILES
CSCCCCCCC#N
InChI
InChI=1S/C8H15NS/c1-10-8-6-4-2-3-5-7-9/h2-6,8H2,1H3
InChIKey
MAMGGQVRQMBXMB-UHFFFAOYSA-N
Compound name
7-methylsulfanylheptanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

157.09251 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.09979 133.4
[M+Na]+ 180.08173 142.1
[M-H]- 156.08523 134.9
[M+NH4]+ 175.12633 153.4
[M+K]+ 196.05567 140.8
[M+H-H2O]+ 140.08977 122.2
[M+HCOO]- 202.09071 148.3
[M+CH3COO]- 216.10636 191.1
[M+Na-2H]- 178.06718 136.4
[M]+ 157.09196 132.5
[M]- 157.09306 132.5
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.