CID 7016323

(r)-(-)-1-(1-naphthyl)ethyl isothiocyanate

Structural Information

Molecular Formula
C13H11NS
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N=C=S
InChI
InChI=1S/C13H11NS/c1-10(14-9-15)12-8-4-6-11-5-2-3-7-13(11)12/h2-8,10H,1H3/t10-/m1/s1
InChIKey
PGJWLIIUEIYCSF-SNVBAGLBSA-N
Compound name
1-[(1R)-1-isothiocyanatoethyl]naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

213.06122 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.06850 143.9
[M+Na]+ 236.05044 152.2
[M-H]- 212.05394 149.9
[M+NH4]+ 231.09504 164.7
[M+K]+ 252.02438 147.8
[M+H-H2O]+ 196.05848 137.5
[M+HCOO]- 258.05942 163.7
[M+CH3COO]- 272.07507 191.6
[M+Na-2H]- 234.03589 149.3
[M]+ 213.06067 145.7
[M]- 213.06177 145.7
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

patents stripe