CID 76647

12769-16-3

Structural Information

Molecular Formula
C21H16N2O2
SMILES
CNC1=C2C(=C(C=C1)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O
InChI
InChI=1S/C21H16N2O2/c1-22-16-11-12-17(23-13-7-3-2-4-8-13)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12,22-23H,1H3
InChIKey
TVBNRFCUTVWHQB-UHFFFAOYSA-N
Compound name
1-anilino-4-(methylamino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

529
Patents

328.1212 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12848 177.0
[M+Na]+ 351.11042 193.0
[M+NH4]+ 346.15502 186.3
[M+K]+ 367.08436 183.2
[M-H]- 327.11392 184.4
[M+Na-2H]- 349.09587 185.9
[M]+ 328.12065 181.5
[M]- 328.12175 181.5
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