CID 9899621

1-[cyano(4-methoxyphenyl)methyl]cyclohexanol

Structural Information

Molecular Formula
C15H19NO2
SMILES
COC1=CC=C(C=C1)C(C#N)C2(CCCCC2)O
InChI
InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
InChIKey
ASYJSBPNAIDUHX-UHFFFAOYSA-N
Compound name
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

221
Patents

245.14159 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.14887 159.7
[M+Na]+ 268.13081 167.3
[M-H]- 244.13431 163.6
[M+NH4]+ 263.17541 176.2
[M+K]+ 284.10475 161.8
[M+H-H2O]+ 228.13885 147.1
[M+HCOO]- 290.13979 174.5
[M+CH3COO]- 304.15544 201.5
[M+Na-2H]- 266.11626 162.7
[M]+ 245.14104 151.3
[M]- 245.14214 151.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe