CID 3039116

1,3-indandione, 2,2'-(p-phenylene)bis(2-ethylamino-, dihydrochloride

Structural Information

Molecular Formula
C28H24N2O4
SMILES
CCNC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)C4(C(=O)C5=CC=CC=C5C4=O)NCC
InChI
InChI=1S/C28H24N2O4/c1-3-29-27(23(31)19-9-5-6-10-20(19)24(27)32)17-13-15-18(16-14-17)28(30-4-2)25(33)21-11-7-8-12-22(21)26(28)34/h5-16,29-30H,3-4H2,1-2H3
InChIKey
XIJYPDWRNACKCD-UHFFFAOYSA-N
Compound name
2-(ethylamino)-2-[4-[2-(ethylamino)-1,3-dioxoinden-2-yl]phenyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.1736 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.18088 207.9
[M+Na]+ 475.16282 220.0
[M+NH4]+ 470.20742 217.5
[M+K]+ 491.13676 211.5
[M-H]- 451.16632 214.2
[M+Na-2H]- 473.14827 216.0
[M]+ 452.17305 211.6
[M]- 452.17415 211.6
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.