CID 6992591

(r)-(-)-2-hexyl isothiocyanate

Structural Information

Molecular Formula
C7H13NS
SMILES
CCCC[C@@H](C)N=C=S
InChI
InChI=1S/C7H13NS/c1-3-4-5-7(2)8-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1
InChIKey
GCZWLZBNDSJSQF-SSDOTTSWSA-N
Compound name
(2R)-2-isothiocyanatohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.07687 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.08415 133.1
[M+Na]+ 166.06609 142.8
[M+NH4]+ 161.11069 141.8
[M+K]+ 182.04003 134.3
[M-H]- 142.06959 134.0
[M+Na-2H]- 164.05154 136.7
[M]+ 143.07632 135.0
[M]- 143.07742 135.0
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.