CID 473495

2,4-dimethyl-1,7-dinitroxanthen-9-one

Structural Information

Molecular Formula
C15H10N2O6
SMILES
CC1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(O2)C=CC(=C3)[N+](=O)[O-])C
InChI
InChI=1S/C15H10N2O6/c1-7-5-8(2)15-12(13(7)17(21)22)14(18)10-6-9(16(19)20)3-4-11(10)23-15/h3-6H,1-2H3
InChIKey
LUJQTHYMURXEIU-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1,7-dinitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0539 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06118 167.1
[M+Na]+ 337.04312 176.2
[M-H]- 313.04662 174.4
[M+NH4]+ 332.08772 180.4
[M+K]+ 353.01706 166.0
[M+H-H2O]+ 297.05116 168.0
[M+HCOO]- 359.05210 190.7
[M+CH3COO]- 373.06775 198.9
[M+Na-2H]- 335.02857 178.3
[M]+ 314.05335 169.9
[M]- 314.05445 169.9
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.