CID 473506

Methyl 2,7-dinitro-9-oxoxanthene-3-carboxylate

Structural Information

Molecular Formula
C15H8N2O8
SMILES
COC(=O)C1=C(C=C2C(=C1)OC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H8N2O8/c1-24-15(19)8-6-13-10(5-11(8)17(22)23)14(18)9-4-7(16(20)21)2-3-12(9)25-13/h2-6H,1H3
InChIKey
ZJRYQMCKSACXLT-UHFFFAOYSA-N
Compound name
methyl 2,7-dinitro-9-oxoxanthene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.02808 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03536 171.0
[M+Na]+ 367.01730 178.5
[M-H]- 343.02080 177.9
[M+NH4]+ 362.06190 182.3
[M+K]+ 382.99124 169.6
[M+H-H2O]+ 327.02534 171.4
[M+HCOO]- 389.02628 193.9
[M+CH3COO]- 403.04193 201.1
[M+Na-2H]- 365.00275 182.4
[M]+ 344.02753 174.5
[M]- 344.02863 174.5
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.