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
5
Annotation Hits

5
References

364
Patents

127.04557 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.052846 124.2
[M+Na]+ 150.034788 132.0
[M-H]- 126.038294 126.2
[M+NH4]+ 145.079393 147.4
[M+K]+ 166.008728 129.9
[M+H-H2O]+ 110.042830 119.1
[M+HCOO]- 172.043771 145.5
[M+CH3COO]- 186.059421 175.2
[M+Na-2H]- 148.020236 128.4
[M]+ 127.04502142 126.5
[M]- 127.04611858 126.5
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

patents stripe