CID 87436

4-pentenyl isothiocyanate

Structural Information

Molecular Formula
C6H9NS
SMILES
C=CCCCN=C=S
InChI
InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2
InChIKey
DBISBKDNOKIADM-UHFFFAOYSA-N
Compound name
5-isothiocyanatopent-1-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

290
Patents

127.04557 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.05285 128.0
[M+Na]+ 150.03479 138.3
[M+NH4]+ 145.07939 136.7
[M+K]+ 166.00873 129.1
[M-H]- 126.03829 129.0
[M+Na-2H]- 148.02024 132.0
[M]+ 127.04502 130.0
[M]- 127.04612 130.0
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