CID 4694748

2-(dodecyloxy)benzonitrile

Structural Information

Molecular Formula
C19H29NO
SMILES
CCCCCCCCCCCCOC1=CC=CC=C1C#N
InChI
InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16H2,1H3
InChIKey
DDUJCCRSCBUHMI-UHFFFAOYSA-N
Compound name
2-dodecoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

287.2249 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.232176 169.0
[M+Na]+ 310.214118 175.6
[M-H]- 286.217624 170.8
[M+NH4]+ 305.258723 183.4
[M+K]+ 326.188058 170.6
[M+H-H2O]+ 270.222160 155.3
[M+HCOO]- 332.223101 187.2
[M+CH3COO]- 346.238751 215.5
[M+Na-2H]- 308.199566 171.3
[M]+ 287.22435142 168.8
[M]- 287.22544858 168.8
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