CID 6453094

54946-80-4

Structural Information

Molecular Formula
C21H16N2O3
SMILES
COC1=CC=CC=C1NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H16N2O3/c1-26-17-9-5-4-8-15(17)23-16-11-10-14(22)18-19(16)21(25)13-7-3-2-6-12(13)20(18)24/h2-11,23H,22H2,1H3
InChIKey
KCHSQBUPMQJKRM-UHFFFAOYSA-N
Compound name
1-amino-4-(2-methoxyanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

344.1161 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.123376 178.9
[M+Na]+ 367.105318 187.9
[M-H]- 343.108824 187.4
[M+NH4]+ 362.149923 193.4
[M+K]+ 383.079258 182.2
[M+H-H2O]+ 327.113360 169.6
[M+HCOO]- 389.114301 200.8
[M+CH3COO]- 403.129951 189.9
[M+Na-2H]- 365.090766 184.2
[M]+ 344.11555142 179.2
[M]- 344.11664858 179.2
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

patents stripe