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]+ 329.16081 177.4
[M+Na]+ 351.14275 187.3
[M-H]- 327.14625 179.5
[M+NH4]+ 346.18735 186.8
[M+K]+ 367.11669 182.3
[M+H-H2O]+ 311.15079 166.8
[M+HCOO]- 373.15173 195.4
[M+CH3COO]- 387.16738 187.5
[M+Na-2H]- 349.12820 182.5
[M]+ 328.15298 183.6
[M]- 328.15408 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