CID 3059203

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

Structural Information

Molecular Formula
C17H20N4O3
SMILES
CCCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C17H20N4O3/c1-2-3-4-5-6-10-23-14-9-7-8-12-11-13(16-18-20-21-19-16)17(22)24-15(12)14/h7-9,11H,2-6,10H2,1H3,(H,18,19,20,21)
InChIKey
CMELHFFEZFIORR-UHFFFAOYSA-N
Compound name
8-heptoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

328.15353 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.160806 177.4
[M+Na]+ 351.142748 187.3
[M-H]- 327.146254 179.5
[M+NH4]+ 346.187353 186.8
[M+K]+ 367.116688 182.3
[M+H-H2O]+ 311.150790 166.8
[M+HCOO]- 373.151731 195.4
[M+CH3COO]- 387.167381 187.5
[M+Na-2H]- 349.128196 182.5
[M]+ 328.15298142 183.6
[M]- 328.15407858 183.6
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