CID 69415

Pentyl isothiocyanate

Structural Information

Molecular Formula
C6H11NS
SMILES
CCCCCN=C=S
InChI
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
InChIKey
SGHJUJBYMSVAJY-UHFFFAOYSA-N
Compound name
1-isothiocyanatopentane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

1804
Patents

129.06122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.06850 128.3
[M+Na]+ 152.05044 138.6
[M+NH4]+ 147.09504 137.3
[M+K]+ 168.02438 129.5
[M-H]- 128.05394 129.5
[M+Na-2H]- 150.03589 132.4
[M]+ 129.06067 130.4
[M]- 129.06177 130.4
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