CID 473497

2,7-dinitro-9-oxoxanthene-3-carboxylic acid

Structural Information

Molecular Formula
C14H6N2O8
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=CC(=C(C=C3O2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H6N2O8/c17-13-8-3-6(15(20)21)1-2-11(8)24-12-5-7(14(18)19)10(16(22)23)4-9(12)13/h1-5H,(H,18,19)
InChIKey
NAGSPPJXUDVFLM-UHFFFAOYSA-N
Compound name
2,7-dinitro-9-oxoxanthene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.01242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.01970 164.9
[M+Na]+ 353.00164 172.3
[M-H]- 329.00514 170.6
[M+NH4]+ 348.04624 176.1
[M+K]+ 368.97558 162.8
[M+H-H2O]+ 313.00968 165.7
[M+HCOO]- 375.01062 186.8
[M+CH3COO]- 389.02627 196.3
[M+Na-2H]- 350.98709 176.6
[M]+ 330.01187 166.5
[M]- 330.01297 166.5
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.