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

4
Patents

284.09094 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09822 164.1
[M+Na]+ 307.08016 176.7
[M-H]- 283.08366 167.2
[M+NH4]+ 302.12476 175.6
[M+K]+ 323.05410 171.7
[M+H-H2O]+ 267.08820 154.6
[M+HCOO]- 329.08914 183.4
[M+CH3COO]- 343.10479 176.0
[M+Na-2H]- 305.06561 170.0
[M]+ 284.09039 169.2
[M]- 284.09149 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