CID 144360

2-octyl isothiocyanate

Structural Information

Molecular Formula
C9H17NS
SMILES
CCCCCCC(C)N=C=S
InChI
InChI=1S/C9H17NS/c1-3-4-5-6-7-9(2)10-8-11/h9H,3-7H2,1-2H3
InChIKey
RXAAZXUXIQEORL-UHFFFAOYSA-N
Compound name
2-isothiocyanatooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

171.10817 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11545 139.6
[M+Na]+ 194.09739 145.5
[M-H]- 170.10089 141.0
[M+NH4]+ 189.14199 161.0
[M+K]+ 210.07133 143.6
[M+H-H2O]+ 154.10543 133.8
[M+HCOO]- 216.10637 158.6
[M+CH3COO]- 230.12202 186.0
[M+Na-2H]- 192.08284 141.1
[M]+ 171.10762 143.0
[M]- 171.10872 143.0
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