CID 516122

Chembl111714

Structural Information

Molecular Formula
C20H27N5O2
SMILES
CC1=CC(=CC(=C1OCCCCCCC2=CC(=NO2)C)C)C3=NN(N=N3)C
InChI
InChI=1S/C20H27N5O2/c1-14-11-17(20-21-24-25(4)22-20)12-15(2)19(14)26-10-8-6-5-7-9-18-13-16(3)23-27-18/h11-13H,5-10H2,1-4H3
InChIKey
OLKUJKCKSFERJL-UHFFFAOYSA-N
Compound name
5-[6-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]hexyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.21646 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.22374 190.7
[M+Na]+ 392.20568 201.1
[M-H]- 368.20918 195.9
[M+NH4]+ 387.25028 199.1
[M+K]+ 408.17962 196.5
[M+H-H2O]+ 352.21372 179.5
[M+HCOO]- 414.21466 209.9
[M+CH3COO]- 428.23031 218.8
[M+Na-2H]- 390.19113 189.4
[M]+ 369.21591 199.9
[M]- 369.21701 199.9
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.