CID 515995

Chembl96564

Structural Information

Molecular Formula
C22H22N2O2
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H22N2O2/c1-15-11-20(19-8-6-18(14-23)7-9-19)12-16(2)22(15)25-10-4-5-21-13-17(3)24-26-21/h6-9,11-13H,4-5,10H2,1-3H3
InChIKey
ROZXBKALYZKUSC-UHFFFAOYSA-N
Compound name
4-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.16812 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17540 184.5
[M+Na]+ 369.15734 195.6
[M-H]- 345.16084 191.5
[M+NH4]+ 364.20194 195.5
[M+K]+ 385.13128 189.0
[M+H-H2O]+ 329.16538 168.4
[M+HCOO]- 391.16632 202.5
[M+CH3COO]- 405.18197 223.9
[M+Na-2H]- 367.14279 184.5
[M]+ 346.16757 184.1
[M]- 346.16867 184.1
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

No patent data available for this compound.