CID 11571834

7-isothiocyanatohept-1-ene

Structural Information

Molecular Formula
C8H13NS
SMILES
C=CCCCCCN=C=S
InChI
InChI=1S/C8H13NS/c1-2-3-4-5-6-7-9-8-10/h2H,1,3-7H2
InChIKey
WZXOJFDWZWNRLN-UHFFFAOYSA-N
Compound name
7-isothiocyanatohept-1-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

155.07687 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 133.1
[M+Na]+ 178.06609 140.1
[M-H]- 154.06959 134.7
[M+NH4]+ 173.11069 155.2
[M+K]+ 194.04003 137.3
[M+H-H2O]+ 138.07413 127.6
[M+HCOO]- 200.07507 153.7
[M+CH3COO]- 214.09072 181.3
[M+Na-2H]- 176.05154 136.3
[M]+ 155.07632 136.1
[M]- 155.07742 136.1
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