CID 122751

1-amino-4-p-toluidinoanthraquinone

Structural Information

Molecular Formula
C21H16N2O2
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H16N2O2/c1-12-6-8-13(9-7-12)23-17-11-10-16(22)18-19(17)21(25)15-5-3-2-4-14(15)20(18)24/h2-11,23H,22H2,1H3
InChIKey
XATMSWLFSJLJTP-UHFFFAOYSA-N
Compound name
1-amino-4-(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

328.1212 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.128476 176.0
[M+Na]+ 351.110418 185.2
[M-H]- 327.113924 184.5
[M+NH4]+ 346.155023 191.3
[M+K]+ 367.084358 178.7
[M+H-H2O]+ 311.118460 167.0
[M+HCOO]- 373.119401 197.8
[M+CH3COO]- 387.135051 187.2
[M+Na-2H]- 349.095866 181.1
[M]+ 328.12065142 174.9
[M]- 328.12174858 174.9
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