CID 3059200

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

Structural Information

Molecular Formula
C13H12N4O3
SMILES
CCCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=NNN=N3
InChI
InChI=1S/C13H12N4O3/c1-2-5-19-9-4-3-8-6-10(12-14-16-17-15-12)13(18)20-11(8)7-9/h3-4,6-7H,2,5H2,1H3,(H,14,15,16,17)
InChIKey
NTKFLZCRIBRSEA-UHFFFAOYSA-N
Compound name
7-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]+ 273.098216 159.4
[M+Na]+ 295.080158 171.3
[M-H]- 271.083664 162.3
[M+NH4]+ 290.124763 171.2
[M+K]+ 311.054098 167.1
[M+H-H2O]+ 255.088200 149.7
[M+HCOO]- 317.089141 178.9
[M+CH3COO]- 331.104791 171.4
[M+Na-2H]- 293.065606 166.7
[M]+ 272.09039142 164.5
[M]- 272.09148858 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