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 163.9
[M+Na]+ 321.08459 172.9
[M-H]- 297.08809 172.2
[M+NH4]+ 316.12919 179.5
[M+K]+ 337.05853 167.2
[M+H-H2O]+ 281.09263 160.2
[M+HCOO]- 343.09357 188.9
[M+CH3COO]- 357.10922 205.3
[M+Na-2H]- 319.07004 174.4
[M]+ 298.09482 168.6
[M]- 298.09592 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.