CID 3039031

4-(dimethylamino)methyl-3-nitroxanthen-9-one

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CN(C)CC1=C(C=CC2=C1OC3=CC=CC=C3C2=O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O4/c1-17(2)9-12-13(18(20)21)8-7-11-15(19)10-5-3-4-6-14(10)22-16(11)12/h3-8H,9H2,1-2H3
InChIKey
WTBWWQMNGJZHIX-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-3-nitroxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 163.0
[M+Na]+ 321.08459 179.7
[M+NH4]+ 316.12919 171.7
[M+K]+ 337.05853 175.0
[M-H]- 297.08809 170.1
[M+Na-2H]- 319.07004 170.1
[M]+ 298.09482 167.5
[M]- 298.09592 167.5
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.