CID 5485765

9,10-anthracenedione, 1,4-bis((4-methylphenyl)amino)dinitro-

Structural Information

Molecular Formula
C28H20N4O6
SMILES
CC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])NC5=CC=C(C=C5)C)[N+](=O)[O-]
InChI
InChI=1S/C28H20N4O6/c1-15-3-7-17(8-4-15)29-22-14-23(32(37)38)26(30-18-9-5-16(2)6-10-18)25-24(22)27(33)20-12-11-19(31(35)36)13-21(20)28(25)34/h3-14,29-30H,1-2H3
InChIKey
BKRMKHFZDYZIAN-UHFFFAOYSA-N
Compound name
1,4-bis(4-methylanilino)-2,7-dinitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.13828 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.14556 218.9
[M+Na]+ 531.12750 221.0
[M-H]- 507.13100 229.0
[M+NH4]+ 526.17210 223.0
[M+K]+ 547.10144 208.1
[M+H-H2O]+ 491.13554 214.3
[M+HCOO]- 553.13648 239.0
[M+CH3COO]- 567.15213 241.5
[M+Na-2H]- 529.11295 225.5
[M]+ 508.13773 215.8
[M]- 508.13883 215.8
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.