CID 94901

Heptyl thiocyanate

Structural Information

Molecular Formula
C8H15NS
SMILES
CCCCCCCSC#N
InChI
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-10-8-9/h2-7H2,1H3
InChIKey
MAYXOEYPLLPIBN-UHFFFAOYSA-N
Compound name
heptyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

157.09251 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.099786 133.4
[M+Na]+ 180.081728 142.1
[M-H]- 156.085234 134.9
[M+NH4]+ 175.126333 153.4
[M+K]+ 196.055668 140.8
[M+H-H2O]+ 140.089770 122.2
[M+HCOO]- 202.090711 148.3
[M+CH3COO]- 216.106361 191.1
[M+Na-2H]- 178.067176 136.4
[M]+ 157.09196142 132.5
[M]- 157.09305858 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe