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 155.2
[M+Na]+ 270.09231 160.2
[M-H]- 246.09581 162.2
[M+NH4]+ 265.13691 173.0
[M+K]+ 286.06625 156.1
[M+H-H2O]+ 230.10035 147.5
[M+HCOO]- 292.10129 173.3
[M+CH3COO]- 306.11694 195.0
[M+Na-2H]- 268.07776 157.5
[M]+ 247.10254 153.7
[M]- 247.10364 153.7
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.