CID 123217

Nonyl isothiocyanate

Structural Information

Molecular Formula
C10H19NS
SMILES
CCCCCCCCCN=C=S
InChI
InChI=1S/C10H19NS/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3
InChIKey
GSAYWRFRZHSPQB-UHFFFAOYSA-N
Compound name
1-isothiocyanatononane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

106
Patents

185.12383 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.13111 143.2
[M+Na]+ 208.11305 149.0
[M-H]- 184.11655 144.3
[M+NH4]+ 203.15765 164.1
[M+K]+ 224.08699 146.3
[M+H-H2O]+ 168.12109 137.2
[M+HCOO]- 230.12203 163.0
[M+CH3COO]- 244.13768 188.3
[M+Na-2H]- 206.09850 145.4
[M]+ 185.12328 147.6
[M]- 185.12438 147.6
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