CID 53485810

737000-86-1

Structural Information

Molecular Formula
C10H19NS
SMILES
CCCCCCC[C@H](C)N=C=S
InChI
InChI=1S/C10H19NS/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m0/s1
InChIKey
MQPOQQFZEYBCRM-JTQLQIEISA-N
Compound name
(2S)-2-isothiocyanatononane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

185.12383 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.13111 144.0
[M+Na]+ 208.11305 149.6
[M-H]- 184.11655 145.2
[M+NH4]+ 203.15765 164.9
[M+K]+ 224.08699 147.3
[M+H-H2O]+ 168.12109 138.1
[M+HCOO]- 230.12203 162.8
[M+CH3COO]- 244.13768 189.0
[M+Na-2H]- 206.09850 145.0
[M]+ 185.12328 147.8
[M]- 185.12438 147.8
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

No patent data available for this compound.