CID 110431

Einecs 271-179-2

Structural Information

Molecular Formula
C31H28N2O2
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4C)C)C)C(=O)C5=CC=CC=C5C3=O)C
InChI
InChI=1S/C31H28N2O2/c1-17-10-11-24(19(3)14-17)32-25-12-13-26(33-29-20(4)15-18(2)16-21(29)5)28-27(25)30(34)22-8-6-7-9-23(22)31(28)35/h6-16,32-33H,1-5H3
InChIKey
DDWVBJNBOANWJV-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylanilino)-4-(2,4,6-trimethylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

460.2151 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22238 218.7
[M+Na]+ 483.20432 227.6
[M-H]- 459.20782 230.4
[M+NH4]+ 478.24892 228.8
[M+K]+ 499.17826 220.0
[M+H-H2O]+ 443.21236 206.8
[M+HCOO]- 505.21330 238.1
[M+CH3COO]- 519.22895 227.4
[M+Na-2H]- 481.18977 218.5
[M]+ 460.21455 220.3
[M]- 460.21565 220.3
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