CID 473481

1-methyl-2-nitroxanthen-9-one

Structural Information

Molecular Formula
C14H9NO4
SMILES
CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C14H9NO4/c1-8-10(15(17)18)6-7-12-13(8)14(16)9-4-2-3-5-11(9)19-12/h2-7H,1H3
InChIKey
PYQYXCYTFHXLHJ-UHFFFAOYSA-N
Compound name
1-methyl-2-nitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

255.05316 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06044 150.3
[M+Na]+ 278.04238 161.1
[M-H]- 254.04588 157.8
[M+NH4]+ 273.08698 167.5
[M+K]+ 294.01632 154.5
[M+H-H2O]+ 238.05042 147.6
[M+HCOO]- 300.05136 174.6
[M+CH3COO]- 314.06701 191.0
[M+Na-2H]- 276.02783 162.1
[M]+ 255.05261 154.0
[M]- 255.05371 154.0
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

patents stripe