CID 11863570

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

Structural Information

Molecular Formula
C14H17NO2
SMILES
C1CC[C@H]([C@@H](C1)N=C=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m1/s1
InChIKey
HWVZRVVQFLEXHN-ZIAGYGMSSA-N
Compound name
[(1R,2R)-2-isocyanatocyclohexyl]oxymethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

231.12593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 153.9
[M+Na]+ 254.11515 165.9
[M+NH4]+ 249.15975 162.6
[M+K]+ 270.08909 157.8
[M-H]- 230.11865 158.8
[M+Na-2H]- 252.10060 161.8
[M]+ 231.12538 156.8
[M]- 231.12648 156.8
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

patents stripe