CID 357007

Nsc614576

Structural Information

Molecular Formula
C13H7NO6
SMILES
CC1=C(C(=O)OC2=CC3=C(C=C12)C(=O)C=CO3)[N+](=O)[O-]
InChI
InChI=1S/C13H7NO6/c1-6-7-4-8-9(15)2-3-19-10(8)5-11(7)20-13(16)12(6)14(17)18/h2-5H,1H3
InChIKey
FQLVRCSDVSKKJD-UHFFFAOYSA-N
Compound name
4-methyl-3-nitropyrano[3,2-g]chromene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.02734 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.03462 152.1
[M+Na]+ 296.01656 164.2
[M-H]- 272.02006 160.8
[M+NH4]+ 291.06116 167.4
[M+K]+ 311.99050 159.6
[M+H-H2O]+ 256.02460 149.3
[M+HCOO]- 318.02554 176.3
[M+CH3COO]- 332.04119 193.4
[M+Na-2H]- 294.00201 164.9
[M]+ 273.02679 158.6
[M]- 273.02789 158.6
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

No patent data available for this compound.