CID 155939

Hexanenitrile, 6-(methylthio)-

Structural Information

Molecular Formula
C7H13NS
SMILES
CSCCCCCC#N
InChI
InChI=1S/C7H13NS/c1-9-7-5-3-2-4-6-8/h2-5,7H2,1H3
InChIKey
ULSCBSNSXYDREI-UHFFFAOYSA-N
Compound name
6-methylsulfanylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

143.07687 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.08415 129.6
[M+Na]+ 166.06609 138.7
[M-H]- 142.06959 131.2
[M+NH4]+ 161.11069 150.0
[M+K]+ 182.04003 137.6
[M+H-H2O]+ 126.07413 118.5
[M+HCOO]- 188.07507 144.7
[M+CH3COO]- 202.09072 188.4
[M+Na-2H]- 164.05154 133.0
[M]+ 143.07632 128.4
[M]- 143.07742 128.4
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