PubChemLite - Einecs 257-377-1 (C34H34ClN3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3C6=CC=CC=C6Cl

InChI

InChI=1S/C34H34ClN3O2/c1-5-36(6-2)23-17-19-27-31(21-23)40-32-22-24(37(7-3)8-4)18-20-28(32)34(27)26-14-10-9-13-25(26)33(39)38(34)30-16-12-11-15-29(30)35/h9-22H,5-8H2,1-4H3

InChIKey

NWIBNQGTUBWBJE-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-3',6'-bis(diethylamino)spiro[isoindole-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]+	552.24123	241.6
[M+Na]+	574.22317	249.1
[M-H]-	550.22667	253.5
[M+NH4]+	569.26777	251.7
[M+K]+	590.19711	242.7
[M+H-H2O]+	534.23121	228.6
[M+HCOO]-	596.23215	252.9
[M+CH3COO]-	610.24780	248.4
[M+Na-2H]-	572.20862	240.4
[M]+	551.23340	248.5
[M]-	551.23450	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.24123

241.6

[M+Na]+

574.22317

249.1

[M-H]-

550.22667

253.5

[M+NH4]+

569.26777

251.7

[M+K]+

590.19711

242.7

[M+H-H2O]+

534.23121

228.6

[M+HCOO]-

596.23215

252.9

[M+CH3COO]-

610.24780

248.4

[M+Na-2H]-

572.20862

240.4

[M]+

551.23340

248.5

[M]-

551.23450

248.5

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

Einecs 257-377-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe