PubChemLite - Einecs 264-142-7 (C37H32N2O3)

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=C(C(=C6)NC7=CC=C(C=C7)C)C

InChI

InChI=1S/C37H32N2O3/c1-5-39(27-16-12-24(3)13-17-27)28-18-19-31-35(21-28)41-34-20-25(4)33(38-26-14-10-23(2)11-15-26)22-32(34)37(31)30-9-7-6-8-29(30)36(40)42-37/h6-22,38H,5H2,1-4H3

InChIKey

NBGXBMYIFVBGPM-UHFFFAOYSA-N

Compound name

6'-(N-ethyl-4-methylanilino)-3'-methyl-2'-(4-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]+	553.24858	241.0
[M+Na]+	575.23052	248.5
[M-H]-	551.23402	257.1
[M+NH4]+	570.27512	249.0
[M+K]+	591.20446	243.9
[M+H-H2O]+	535.23856	227.2
[M+HCOO]-	597.23950	256.6
[M+CH3COO]-	611.25515	248.2
[M+Na-2H]-	573.21597	241.0
[M]+	552.24075	244.1
[M]-	552.24185	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24858

241.0

[M+Na]+

575.23052

248.5

[M-H]-

551.23402

257.1

[M+NH4]+

570.27512

249.0

[M+K]+

591.20446

243.9

[M+H-H2O]+

535.23856

227.2

[M+HCOO]-

597.23950

256.6

[M+CH3COO]-

611.25515

248.2

[M+Na-2H]-

573.21597

241.0

[M]+

552.24075

244.1

[M]-

552.24185

244.1

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

Einecs 264-142-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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