CID 6447479

8-geranyloxy-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C20H22N4O3
SMILES
CC(=CCC/C(=C/COC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3)/C)C
InChI
InChI=1S/C20H22N4O3/c1-13(2)6-4-7-14(3)10-11-26-17-9-5-8-15-12-16(19-21-23-24-22-19)20(25)27-18(15)17/h5-6,8-10,12H,4,7,11H2,1-3H3,(H,21,22,23,24)/b14-10+
InChIKey
QOXARJZGKRBFOV-GXDHUFHOSA-N
Compound name
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

366.1692 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.17648 190.1
[M+Na]+ 389.15842 198.7
[M-H]- 365.16192 192.1
[M+NH4]+ 384.20302 197.7
[M+K]+ 405.13236 193.0
[M+H-H2O]+ 349.16646 179.5
[M+HCOO]- 411.16740 205.5
[M+CH3COO]- 425.18305 213.6
[M+Na-2H]- 387.14387 191.5
[M]+ 366.16865 194.7
[M]- 366.16975 194.7
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