CID 3059216

8-allyloxy-6-methyl-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C14H12N4O3
SMILES
CC1=CC2=C(C(=C1)OCC=C)OC(=O)C(=C2)C3=NNN=N3
InChI
InChI=1S/C14H12N4O3/c1-3-4-20-11-6-8(2)5-9-7-10(13-15-17-18-16-13)14(19)21-12(9)11/h3,5-7H,1,4H2,2H3,(H,15,16,17,18)
InChIKey
WHNSEKOCQCFFCQ-UHFFFAOYSA-N
Compound name
6-methyl-8-prop-2-enoxy-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

284.09094 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.098216 164.1
[M+Na]+ 307.080158 176.7
[M-H]- 283.083664 167.2
[M+NH4]+ 302.124763 175.6
[M+K]+ 323.054098 171.7
[M+H-H2O]+ 267.088200 154.6
[M+HCOO]- 329.089141 183.4
[M+CH3COO]- 343.104791 176.0
[M+Na-2H]- 305.065606 170.0
[M]+ 284.09039142 169.2
[M]- 284.09148858 169.2
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