CID 4637536

1-amino-2,3-dimethyl-4-nitroanthracene-9,10-dione

Structural Information

Molecular Formula
C16H12N2O4
SMILES
CC1=C(C(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-])C
InChI
InChI=1S/C16H12N2O4/c1-7-8(2)14(18(21)22)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6H,17H2,1-2H3
InChIKey
YHEAZSDRUOKHIW-UHFFFAOYSA-N
Compound name
1-amino-2,3-dimethyl-4-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0797 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 162.8
[M+Na]+ 319.06892 172.5
[M-H]- 295.07242 168.8
[M+NH4]+ 314.11352 179.4
[M+K]+ 335.04286 164.2
[M+H-H2O]+ 279.07696 160.5
[M+HCOO]- 341.07790 184.9
[M+CH3COO]- 355.09355 204.4
[M+Na-2H]- 317.05437 168.8
[M]+ 296.07915 162.5
[M]- 296.08025 162.5
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.