CID 5273039

Chembl28610

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)OC
InChI
InChI=1S/C18H21N3O4/c1-11-8-14(17-19-18(22-4)25-21-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
InChIKey
DDPAQYNSDSJGLU-UHFFFAOYSA-N
Compound name
3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-methoxy-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

343.1532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.160476 179.5
[M+Na]+ 366.142418 190.7
[M-H]- 342.145924 188.4
[M+NH4]+ 361.187023 190.3
[M+K]+ 382.116358 189.2
[M+H-H2O]+ 326.150460 170.6
[M+HCOO]- 388.151401 201.6
[M+CH3COO]- 402.167051 211.9
[M+Na-2H]- 364.127866 180.4
[M]+ 343.15265142 190.6
[M]- 343.15374858 190.6
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

patents stripe