CID 330128

4-benzyloxy-1-cyano-1-cyclohexaneacetonitrile

Structural Information

Molecular Formula
C16H18N2O
SMILES
C1CC(CCC1OCC2=CC=CC=C2)(CC#N)C#N
InChI
InChI=1S/C16H18N2O/c17-11-10-16(13-18)8-6-15(7-9-16)19-12-14-4-2-1-3-5-14/h1-5,15H,6-10,12H2
InChIKey
HFPFLOSHMDHCDL-UHFFFAOYSA-N
Compound name
1-(cyanomethyl)-4-phenylmethoxycyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14918 167.3
[M+Na]+ 277.13112 176.7
[M-H]- 253.13462 171.8
[M+NH4]+ 272.17572 179.6
[M+K]+ 293.10506 169.1
[M+H-H2O]+ 237.13916 151.9
[M+HCOO]- 299.14010 177.7
[M+CH3COO]- 313.15575 222.4
[M+Na-2H]- 275.11657 169.0
[M]+ 254.14135 157.7
[M]- 254.14245 157.7
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.