CID 473501

Schembl14336726

Structural Information

Molecular Formula
C15H9NO6
SMILES
COC(=O)C1=C2C(=CC=C1)OC3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H9NO6/c1-21-15(18)9-3-2-4-12-13(9)14(17)10-7-8(16(19)20)5-6-11(10)22-12/h2-7H,1H3
InChIKey
CBZQJNKEPFYQAZ-UHFFFAOYSA-N
Compound name
methyl 7-nitro-9-oxoxanthene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

299.043 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05028 160.0
[M+Na]+ 322.03222 169.9
[M-H]- 298.03572 167.3
[M+NH4]+ 317.07682 175.0
[M+K]+ 338.00616 164.4
[M+H-H2O]+ 282.04026 156.9
[M+HCOO]- 344.04120 183.5
[M+CH3COO]- 358.05685 197.7
[M+Na-2H]- 320.01767 170.6
[M]+ 299.04245 165.3
[M]- 299.04355 165.3
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

patents stripe