CID 3059198

8-n-propoxy-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C13H12N4O3
SMILES
CCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C13H12N4O3/c1-2-6-19-10-5-3-4-8-7-9(12-14-16-17-15-12)13(18)20-11(8)10/h3-5,7H,2,6H2,1H3,(H,14,15,16,17)
InChIKey
XSVSHPJHHUTZSF-UHFFFAOYSA-N
Compound name
8-propoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

272.09094 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09822 159.4
[M+Na]+ 295.08016 171.3
[M-H]- 271.08366 162.3
[M+NH4]+ 290.12476 171.2
[M+K]+ 311.05410 167.1
[M+H-H2O]+ 255.08820 149.7
[M+HCOO]- 317.08914 178.9
[M+CH3COO]- 331.10479 171.4
[M+Na-2H]- 293.06561 166.7
[M]+ 272.09039 164.5
[M]- 272.09149 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe