CID 29864

Octyl thiocyanate

Structural Information

Molecular Formula
C9H17NS
SMILES
CCCCCCCCSC#N
InChI
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-11-9-10/h2-8H2,1H3
InChIKey
FGVYCHQRRXDRAR-UHFFFAOYSA-N
Compound name
octyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

171.10817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11545 137.2
[M+Na]+ 194.09739 145.5
[M-H]- 170.10089 138.5
[M+NH4]+ 189.14199 156.7
[M+K]+ 210.07133 143.9
[M+H-H2O]+ 154.10543 125.8
[M+HCOO]- 216.10637 151.8
[M+CH3COO]- 230.12202 193.8
[M+Na-2H]- 192.08284 139.8
[M]+ 171.10762 136.7
[M]- 171.10872 136.7
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