CID 170699

9,10-anthracenedione, 1,5-bis[(4-butylphenyl)amino]-

Structural Information

Molecular Formula
C34H34N2O2
SMILES
CCCCC1=CC=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=C(C=C5)CCCC
InChI
InChI=1S/C34H34N2O2/c1-3-5-9-23-15-19-25(20-16-23)35-29-13-7-11-27-31(29)33(37)28-12-8-14-30(32(28)34(27)38)36-26-21-17-24(18-22-26)10-6-4-2/h7-8,11-22,35-36H,3-6,9-10H2,1-2H3
InChIKey
GRXYPNCZCDBAOC-UHFFFAOYSA-N
Compound name
1,5-bis(4-butylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

502.26202 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.26930 228.8
[M+Na]+ 525.25124 233.6
[M-H]- 501.25474 238.6
[M+NH4]+ 520.29584 236.2
[M+K]+ 541.22518 224.9
[M+H-H2O]+ 485.25928 215.7
[M+HCOO]- 547.26022 247.2
[M+CH3COO]- 561.27587 235.1
[M+Na-2H]- 523.23669 229.3
[M]+ 502.26147 229.8
[M]- 502.26257 229.8
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

patents stripe