CID 11863567

(1r,2r)-(-)-2-benzyloxycyclohexyl isothiocyanate

Structural Information

Molecular Formula
C14H17NOS
SMILES
C1CC[C@H]([C@@H](C1)N=C=S)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m1/s1
InChIKey
DNRPSBSMXLYTQF-ZIAGYGMSSA-N
Compound name
[(1R,2R)-2-isothiocyanatocyclohexyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

247.10309 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11037 156.0
[M+Na]+ 270.09231 167.9
[M+NH4]+ 265.13691 165.6
[M+K]+ 286.06625 157.4
[M-H]- 246.09581 161.5
[M+Na-2H]- 268.07776 163.8
[M]+ 247.10254 159.7
[M]- 247.10364 159.7
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

No patent data available for this compound.