PubChemLite - Einecs 255-873-2 (C36H30N2O3)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=C(C=C1)C)C2=CC3=C(C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=C(O3)C=CC(=C6)N(C)C7=CC=CC=C7

InChI

InChI=1S/C36H30N2O3/c1-4-38(26-16-14-24(2)15-17-26)28-18-20-31-34(23-28)40-33-21-19-27(37(3)25-10-6-5-7-11-25)22-32(33)36(31)30-13-9-8-12-29(30)35(39)41-36/h5-23H,4H2,1-3H3

InChIKey

PALATEZPVSTFIX-UHFFFAOYSA-N

Compound name

6'-(N-ethyl-4-methylanilino)-2'-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	539.23293	235.1
[M+Na]+	561.21487	241.3
[M-H]-	537.21837	251.9
[M+NH4]+	556.25947	243.6
[M+K]+	577.18881	237.9
[M+H-H2O]+	521.22291	221.1
[M+HCOO]-	583.22385	251.5
[M+CH3COO]-	597.23950	242.5
[M+Na-2H]-	559.20032	236.2
[M]+	538.22510	238.0
[M]-	538.22620	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.23293

235.1

[M+Na]+

561.21487

241.3

[M-H]-

537.21837

251.9

[M+NH4]+

556.25947

243.6

[M+K]+

577.18881

237.9

[M+H-H2O]+

521.22291

221.1

[M+HCOO]-

583.22385

251.5

[M+CH3COO]-

597.23950

242.5

[M+Na-2H]-

559.20032

236.2

[M]+

538.22510

238.0

[M]-

538.22620

238.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 255-873-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe