CID 98629

1-(4-methoxyphenyl)cyclohexanecarbonitrile

Structural Information

Molecular Formula
C14H17NO
SMILES
COC1=CC=C(C=C1)C2(CCCCC2)C#N
InChI
InChI=1S/C14H17NO/c1-16-13-7-5-12(6-8-13)14(11-15)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
InChIKey
YQXUSXSQFVWPRQ-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

215.13101 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.13829 150.6
[M+Na]+ 238.12023 159.4
[M-H]- 214.12373 156.0
[M+NH4]+ 233.16483 168.9
[M+K]+ 254.09417 153.7
[M+H-H2O]+ 198.12827 137.8
[M+HCOO]- 260.12921 167.8
[M+CH3COO]- 274.14486 198.6
[M+Na-2H]- 236.10568 155.7
[M]+ 215.13046 142.9
[M]- 215.13156 142.9
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