CID 184852

5-hexenyl isothiocyanate

Structural Information

Molecular Formula
C7H11NS
SMILES
C=CCCCCN=C=S
InChI
InChI=1S/C7H11NS/c1-2-3-4-5-6-8-7-9/h2H,1,3-6H2
InChIKey
WRFHVMFZOJHYGN-UHFFFAOYSA-N
Compound name
6-isothiocyanatohex-1-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

138
Patents

141.06122 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.068496 128.7
[M+Na]+ 164.050438 136.1
[M-H]- 140.053944 130.5
[M+NH4]+ 159.095043 151.3
[M+K]+ 180.024378 133.6
[M+H-H2O]+ 124.058480 123.4
[M+HCOO]- 186.059421 149.6
[M+CH3COO]- 200.075071 178.2
[M+Na-2H]- 162.035886 132.4
[M]+ 141.06067142 131.3
[M]- 141.06176858 131.3
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