CID 113414

97692-46-1

Structural Information

Molecular Formula
C21H33NO
SMILES
CCCCCCCCCCCCC(C#N)C1=CC(=CC=C1)OC
InChI
InChI=1S/C21H33NO/c1-3-4-5-6-7-8-9-10-11-12-14-20(18-22)19-15-13-16-21(17-19)23-2/h13,15-17,20H,3-12,14H2,1-2H3
InChIKey
XQFUAOZYESVVFL-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)tetradecanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

315.25623 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.263506 178.5
[M+Na]+ 338.245448 184.1
[M-H]- 314.248954 180.0
[M+NH4]+ 333.290053 191.7
[M+K]+ 354.219388 179.0
[M+H-H2O]+ 298.253490 164.4
[M+HCOO]- 360.254431 195.2
[M+CH3COO]- 374.270081 221.5
[M+Na-2H]- 336.230896 178.6
[M]+ 315.25568142 178.3
[M]- 315.25677858 178.3
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