CID 516128

Chembl110259

Structural Information

Molecular Formula
C20H27N5O2
SMILES
CCCCN1N=C(N=N1)C2=CC(=C(C(=C2)C)OCCCC3=CC(=NO3)C)C
InChI
InChI=1S/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
InChIKey
MBKQVFQYZBABKJ-UHFFFAOYSA-N
Compound name
5-[3-[4-(2-butyltetrazol-5-yl)-2,6-dimethylphenoxy]propyl]-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]+ 370.223736 190.7
[M+Na]+ 392.205678 201.1
[M-H]- 368.209184 195.9
[M+NH4]+ 387.250283 199.1
[M+K]+ 408.179618 196.5
[M+H-H2O]+ 352.213720 179.5
[M+HCOO]- 414.214661 209.9
[M+CH3COO]- 428.230311 218.8
[M+Na-2H]- 390.191126 189.4
[M]+ 369.21591142 199.9
[M]- 369.21700858 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.