CID 458837

1-(methylamino)-4-(4-methylanilino)-2-(4-methylphenoxy)anthracene-9,10-dione

Structural Information

Molecular Formula
C29H24N2O3
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)NC)OC5=CC=C(C=C5)C
InChI
InChI=1S/C29H24N2O3/c1-17-8-12-19(13-9-17)31-23-16-24(34-20-14-10-18(2)11-15-20)27(30-3)26-25(23)28(32)21-6-4-5-7-22(21)29(26)33/h4-16,30-31H,1-3H3
InChIKey
DWAXHBLVOJVEEW-UHFFFAOYSA-N
Compound name
1-(methylamino)-4-(4-methylanilino)-2-(4-methylphenoxy)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.17868 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.18596 211.1
[M+Na]+ 471.16790 218.9
[M-H]- 447.17140 222.5
[M+NH4]+ 466.21250 221.0
[M+K]+ 487.14184 212.2
[M+H-H2O]+ 431.17594 199.0
[M+HCOO]- 493.17688 231.4
[M+CH3COO]- 507.19253 219.9
[M+Na-2H]- 469.15335 213.7
[M]+ 448.17813 212.6
[M]- 448.17923 212.6
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

No patent data available for this compound.