CID 5271208

Schembl9666814

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H22N2O2/c1-15-13-18(22-20-15)7-5-3-2-4-6-12-21-17-10-8-16(14-19)9-11-17/h8-11,13H,2-7,12H2,1H3
InChIKey
XXAOMPHWMCCPIS-UHFFFAOYSA-N
Compound name
4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

298.16812 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 168.2
[M+Na]+ 321.15734 177.1
[M-H]- 297.16084 171.9
[M+NH4]+ 316.20194 180.9
[M+K]+ 337.13128 172.6
[M+H-H2O]+ 281.16538 152.7
[M+HCOO]- 343.16632 186.5
[M+CH3COO]- 357.18197 213.8
[M+Na-2H]- 319.14279 170.7
[M]+ 298.16757 168.2
[M]- 298.16867 168.2
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.