CID 5273035

Chembl310114

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)CO
InChI
InChI=1S/C18H21N3O4/c1-11-7-14(18-19-16(10-22)25-21-18)8-12(2)17(11)23-6-4-5-15-9-13(3)20-24-15/h7-9,22H,4-6,10H2,1-3H3
InChIKey
NARIRISYOUFOOX-UHFFFAOYSA-N
Compound name
[3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazol-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.160476 179.9
[M+Na]+ 366.142418 190.6
[M-H]- 342.145924 187.6
[M+NH4]+ 361.187023 190.1
[M+K]+ 382.116358 188.4
[M+H-H2O]+ 326.150460 171.2
[M+HCOO]- 388.151401 200.6
[M+CH3COO]- 402.167051 209.6
[M+Na-2H]- 364.127866 180.4
[M]+ 343.15265142 189.2
[M]- 343.15374858 189.2
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.