CID 76647

3179-96-2

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
1
Annotation Hits

0
References

531
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 174.2
[M+Na]+ 351.11042 182.6
[M-H]- 327.11392 182.9
[M+NH4]+ 346.15502 189.5
[M+K]+ 367.08436 176.3
[M+H-H2O]+ 311.11846 165.0
[M+HCOO]- 373.11940 196.8
[M+CH3COO]- 387.13505 185.4
[M+Na-2H]- 349.09587 181.3
[M]+ 328.12065 173.7
[M]- 328.12175 173.7
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