CID 513089

4-[5-oxo-5-(p-tolyl)pentoxy]benzonitrile

Structural Information

Molecular Formula
C19H19NO2
SMILES
CC1=CC=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NO2/c1-15-5-9-17(10-6-15)19(21)4-2-3-13-22-18-11-7-16(14-20)8-12-18/h5-12H,2-4,13H2,1H3
InChIKey
KGGNOBGBUMWAJE-UHFFFAOYSA-N
Compound name
4-[5-(4-methylphenyl)-5-oxopentoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.14157 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14885 172.5
[M+Na]+ 316.13079 181.3
[M-H]- 292.13429 177.4
[M+NH4]+ 311.17539 186.0
[M+K]+ 332.10473 175.2
[M+H-H2O]+ 276.13883 158.0
[M+HCOO]- 338.13977 191.1
[M+CH3COO]- 352.15542 214.3
[M+Na-2H]- 314.11624 174.5
[M]+ 293.14102 169.9
[M]- 293.14212 169.9
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.