CID 3059196

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

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C15H16N4O3/c1-2-3-4-8-21-12-7-5-6-10-9-11(14-16-18-19-17-14)15(20)22-13(10)12/h5-7,9H,2-4,8H2,1H3,(H,16,17,18,19)
InChIKey
CCDCCIPDAJMOKD-UHFFFAOYSA-N
Compound name
8-pentoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.12225 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 168.5
[M+Na]+ 323.111468 179.3
[M-H]- 299.114974 170.9
[M+NH4]+ 318.156073 179.0
[M+K]+ 339.085408 174.7
[M+H-H2O]+ 283.119510 158.3
[M+HCOO]- 345.120451 187.2
[M+CH3COO]- 359.136101 179.5
[M+Na-2H]- 321.096916 174.6
[M]+ 300.12170142 174.1
[M]- 300.12279858 174.1
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