CID 3039114

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

Structural Information

Molecular Formula
C26H20N2O4
SMILES
CNC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=C(C=C3)C4(C(=O)C5=CC=CC=C5C4=O)NC
InChI
InChI=1S/C26H20N2O4/c1-27-25(21(29)17-7-3-4-8-18(17)22(25)30)15-11-13-16(14-12-15)26(28-2)23(31)19-9-5-6-10-20(19)24(26)32/h3-14,27-28H,1-2H3
InChIKey
IKAKHUXWEOIKFS-UHFFFAOYSA-N
Compound name
2-(methylamino)-2-[4-[2-(methylamino)-1,3-dioxoinden-2-yl]phenyl]indene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.1423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14958 197.6
[M+Na]+ 447.13152 207.8
[M-H]- 423.13502 210.6
[M+NH4]+ 442.17612 216.5
[M+K]+ 463.10546 201.1
[M+H-H2O]+ 407.13956 189.9
[M+HCOO]- 469.14050 220.5
[M+CH3COO]- 483.15615 208.9
[M+Na-2H]- 445.11697 199.5
[M]+ 424.14175 199.8
[M]- 424.14285 199.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.