PubChemLite - Einecs 264-141-1 (C35H28N2O3)

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)NC7=CC=CC=C7

InChI

InChI=1S/C35H28N2O3/c1-3-37(26-16-13-23(2)14-17-26)27-18-19-30-33(22-27)39-32-20-15-25(36-24-9-5-4-6-10-24)21-31(32)35(30)29-12-8-7-11-28(29)34(38)40-35/h4-22,36H,3H2,1-2H3

InChIKey

KSQRPGOLPPYMJS-UHFFFAOYSA-N

Compound name

2'-anilino-6'-(N-ethyl-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]+	525.21728	229.3
[M+Na]+	547.19922	236.1
[M-H]-	523.20272	245.1
[M+NH4]+	542.24382	237.9
[M+K]+	563.17316	231.5
[M+H-H2O]+	507.20726	215.7
[M+HCOO]-	569.20820	245.8
[M+CH3COO]-	583.22385	236.9
[M+Na-2H]-	545.18467	231.8
[M]+	524.20945	231.0
[M]-	524.21055	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.21728

229.3

[M+Na]+

547.19922

236.1

[M-H]-

523.20272

245.1

[M+NH4]+

542.24382

237.9

[M+K]+

563.17316

231.5

[M+H-H2O]+

507.20726

215.7

[M+HCOO]-

569.20820

245.8

[M+CH3COO]-

583.22385

236.9

[M+Na-2H]-

545.18467

231.8

[M]+

524.20945

231.0

[M]-

524.21055

231.0

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

Einecs 264-141-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe