CID 470407

1-methyl-2,4,7-trinitroxanthen-9-one

Structural Information

Molecular Formula
C14H7N3O8
SMILES
CC1=C2C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H7N3O8/c1-6-9(16(21)22)5-10(17(23)24)14-12(6)13(18)8-4-7(15(19)20)2-3-11(8)25-14/h2-5H,1H3
InChIKey
ZSPUYGCUVVSGFI-UHFFFAOYSA-N
Compound name
1-methyl-2,4,7-trinitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

345.02332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.03060 174.8
[M+Na]+ 368.01254 180.8
[M-H]- 344.01604 181.2
[M+NH4]+ 363.05714 184.5
[M+K]+ 383.98648 167.6
[M+H-H2O]+ 328.02058 178.6
[M+HCOO]- 390.02152 197.3
[M+CH3COO]- 404.03717 199.2
[M+Na-2H]- 365.99799 187.4
[M]+ 345.02277 174.8
[M]- 345.02387 174.8
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.