CID 15954634

Schembl8824399

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC=CO2)C)C3=NOC(=N3)C
InChI
InChI=1S/C18H20N2O3/c1-12-10-15(18-19-14(3)23-20-18)11-13(2)17(12)22-9-5-7-16-6-4-8-21-16/h4,6,8,10-11H,5,7,9H2,1-3H3
InChIKey
QDWHADXSQYAIHU-UHFFFAOYSA-N
Compound name
3-[4-[3-(furan-2-yl)propoxy]-3,5-dimethylphenyl]-5-methyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

312.1474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 172.1
[M+Na]+ 335.13662 182.8
[M-H]- 311.14012 182.0
[M+NH4]+ 330.18122 185.5
[M+K]+ 351.11056 181.0
[M+H-H2O]+ 295.14466 164.1
[M+HCOO]- 357.14560 195.6
[M+CH3COO]- 371.16125 185.3
[M+Na-2H]- 333.12207 174.0
[M]+ 312.14685 181.1
[M]- 312.14795 181.1
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