CID 516124

Chembl109991

Structural Information

Molecular Formula
C20H27N5O2
SMILES
CCN1N=C(N=N1)C2=CC(=C(C(=C2)C)OCCCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C20H27N5O2/c1-5-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-8-6-7-9-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
InChIKey
KMPOFIZXMCFIRK-UHFFFAOYSA-N
Compound name
5-[5-[4-(2-ethyltetrazol-5-yl)-2,6-dimethylphenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

369.21646 Da
Monoisotopic Mass

4.7
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

patents stripe