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]+ 299.102646 163.9
[M+Na]+ 321.084588 172.9
[M-H]- 297.088094 172.2
[M+NH4]+ 316.129193 179.5
[M+K]+ 337.058528 167.2
[M+H-H2O]+ 281.092630 160.2
[M+HCOO]- 343.093571 188.9
[M+CH3COO]- 357.109221 205.3
[M+Na-2H]- 319.070036 174.4
[M]+ 298.09482142 168.6
[M]- 298.09591858 168.6
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.