CID 166484

76239-32-2

Structural Information

Molecular Formula

C₁₆H₁₈N₄O₃

SMILES

CCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3

InChI

InChI=1S/C16H18N4O3/c1-2-3-4-5-9-22-13-8-6-7-11-10-12(15-17-19-20-18-15)16(21)23-14(11)13/h6-8,10H,2-5,9H2,1H3,(H,17,18,19,20)

InChIKey

GUIWTWATPUPDDY-UHFFFAOYSA-N

Compound name

8-hexoxy-3-(2H-tetrazol-5-yl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 27
Patents: 314.13788 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.14516	172.9
[M+Na]+	337.12710	183.3
[M-H]-	313.13060	175.2
[M+NH4]+	332.17170	182.9
[M+K]+	353.10104	178.5
[M+H-H2O]+	297.13514	162.5
[M+HCOO]-	359.13608	191.3
[M+CH3COO]-	373.15173	183.5
[M+Na-2H]-	335.11255	178.6
[M]+	314.13733	178.9
[M]-	314.13843	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe