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]+ 288.23218 169.0
[M+Na]+ 310.21412 175.6
[M-H]- 286.21762 170.8
[M+NH4]+ 305.25872 183.4
[M+K]+ 326.18806 170.6
[M+H-H2O]+ 270.22216 155.3
[M+HCOO]- 332.22310 187.2
[M+CH3COO]- 346.23875 215.5
[M+Na-2H]- 308.19957 171.3
[M]+ 287.22435 168.8
[M]- 287.22545 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.