CID 473492

2-methyl-1,7-dinitroxanthen-9-one

Structural Information

Molecular Formula
C14H8N2O6
SMILES
CC1=C(C2=C(C=C1)OC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H8N2O6/c1-7-2-4-11-12(13(7)16(20)21)14(17)9-6-8(15(18)19)3-5-10(9)22-11/h2-6H,1H3
InChIKey
KLFYSFSVVSKKBN-UHFFFAOYSA-N
Compound name
2-methyl-1,7-dinitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.03824 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04552 162.0
[M+Na]+ 323.02746 170.7
[M-H]- 299.03096 169.1
[M+NH4]+ 318.07206 175.6
[M+K]+ 339.00140 160.7
[M+H-H2O]+ 283.03550 162.9
[M+HCOO]- 345.03644 186.0
[M+CH3COO]- 359.05209 194.8
[M+Na-2H]- 321.01291 174.3
[M]+ 300.03769 164.1
[M]- 300.03879 164.1
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.