CID 78161

Octyl isothiocyanate

Structural Information

Molecular Formula
C9H17NS
SMILES
CCCCCCCCN=C=S
InChI
InChI=1S/C9H17NS/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChIKey
YEZHGQZHWKJPCM-UHFFFAOYSA-N
Compound name
1-isothiocyanatooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

406
Patents

171.10817 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.115446 138.8
[M+Na]+ 194.097388 145.0
[M-H]- 170.100894 140.1
[M+NH4]+ 189.141993 160.3
[M+K]+ 210.071328 142.6
[M+H-H2O]+ 154.105430 133.0
[M+HCOO]- 216.106371 158.9
[M+CH3COO]- 230.122021 185.3
[M+Na-2H]- 192.082836 141.5
[M]+ 171.10762142 142.8
[M]- 171.10871858 142.8
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