CID 455820

Chembl340809

Structural Information

Molecular Formula
C16H15N3O5
SMILES
CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)N=[N+]=[N-]
InChI
InChI=1S/C16H15N3O5/c1-8(20)22-15-13(18-19-17)12-10(24-16(15,2)3)6-4-9-5-7-11(21)23-14(9)12/h4-7,13,15H,1-3H3
InChIKey
OPCSQRSUUMAUCI-UHFFFAOYSA-N
Compound name
(10-azido-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.10117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 171.7
[M+Na]+ 352.09039 180.1
[M-H]- 328.09389 181.2
[M+NH4]+ 347.13499 187.1
[M+K]+ 368.06433 175.7
[M+H-H2O]+ 312.09843 168.0
[M+HCOO]- 374.09937 195.2
[M+CH3COO]- 388.11502 213.3
[M+Na-2H]- 350.07584 183.0
[M]+ 329.10062 174.9
[M]- 329.10172 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.