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

105
Patents

157.09251 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.09979 133.4
[M+Na]+ 180.08173 142.1
[M-H]- 156.08523 134.9
[M+NH4]+ 175.12633 153.4
[M+K]+ 196.05567 140.8
[M+H-H2O]+ 140.08977 122.2
[M+HCOO]- 202.09071 148.3
[M+CH3COO]- 216.10636 191.1
[M+Na-2H]- 178.06718 136.4
[M]+ 157.09196 132.5
[M]- 157.09306 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