CID 15954768

Schembl9436145

Structural Information

Molecular Formula
C22H28N2O2
SMILES
CC1=CC(=CC(=C1OCCCCCC2=CC(=NO2)C)C)C3=CC=CN3C
InChI
InChI=1S/C22H28N2O2/c1-16-13-19(21-10-8-11-24(21)4)14-17(2)22(16)25-12-7-5-6-9-20-15-18(3)23-26-20/h8,10-11,13-15H,5-7,9,12H2,1-4H3
InChIKey
PMFAFPRRCLRVOG-UHFFFAOYSA-N
Compound name
5-[5-[2,6-dimethyl-4-(1-methylpyrrol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

352.2151 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.22238 186.9
[M+Na]+ 375.20432 196.7
[M-H]- 351.20782 195.9
[M+NH4]+ 370.24892 200.3
[M+K]+ 391.17826 192.4
[M+H-H2O]+ 335.21236 178.0
[M+HCOO]- 397.21330 209.8
[M+CH3COO]- 411.22895 216.4
[M+Na-2H]- 373.18977 185.5
[M]+ 352.21455 195.6
[M]- 352.21565 195.6
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

patents stripe