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

25
Patents

328.1212 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12848 176.0
[M+Na]+ 351.11042 185.2
[M-H]- 327.11392 184.5
[M+NH4]+ 346.15502 191.3
[M+K]+ 367.08436 178.7
[M+H-H2O]+ 311.11846 167.0
[M+HCOO]- 373.11940 197.8
[M+CH3COO]- 387.13505 187.2
[M+Na-2H]- 349.09587 181.1
[M]+ 328.12065 174.9
[M]- 328.12175 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