CID 135429438

Schembl6449564

Structural Information

Molecular Formula
C22H19N3O3
SMILES
CC1=C(N=CC=C1)C2=NOC(=N2)C3=C(C=CC(=C3)OCCC4=CC=CC=C4)O
InChI
InChI=1S/C22H19N3O3/c1-15-6-5-12-23-20(15)21-24-22(28-25-21)18-14-17(9-10-19(18)26)27-13-11-16-7-3-2-4-8-16/h2-10,12,14,26H,11,13H2,1H3
InChIKey
KKNQLSICFFAFHZ-UHFFFAOYSA-N
Compound name
2-[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]-4-(2-phenylethoxy)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

373.14264 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14992 189.4
[M+Na]+ 396.13186 197.8
[M-H]- 372.13536 198.1
[M+NH4]+ 391.17646 196.4
[M+K]+ 412.10580 192.3
[M+H-H2O]+ 356.13990 177.4
[M+HCOO]- 418.14084 208.1
[M+CH3COO]- 432.15649 199.1
[M+Na-2H]- 394.11731 191.9
[M]+ 373.14209 192.3
[M]- 373.14319 192.3
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