CID 516139

Chembl111294

Structural Information

Molecular Formula
C18H23N5O3
SMILES
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C(C)O)C)C3=NN(N=N3)C
InChI
InChI=1S/C18H23N5O3/c1-11-8-14(18-19-22-23(4)20-18)9-12(2)17(11)25-7-5-6-15-10-16(13(3)24)21-26-15/h8-10,13,24H,5-7H2,1-4H3
InChIKey
WQZHWXMLRCKWAG-UHFFFAOYSA-N
Compound name
1-[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-1,2-oxazol-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.18008 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18736 184.8
[M+Na]+ 380.16930 195.1
[M-H]- 356.17280 189.4
[M+NH4]+ 375.21390 192.9
[M+K]+ 396.14324 191.3
[M+H-H2O]+ 340.17734 174.5
[M+HCOO]- 402.17828 202.5
[M+CH3COO]- 416.19393 213.8
[M+Na-2H]- 378.15475 183.3
[M]+ 357.17953 192.4
[M]- 357.18063 192.4
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.