Spiro[1h-isoindole-1,9'-[9h]xanthen]-3(2h)-one, 3',6'-bis(diethylamino)-2-(4-nitrophenyl)- (C34H34N4O4)

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=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3

InChIKey

XZXFZILEZWXEND-UHFFFAOYSA-N

Compound name

3',6'-bis(diethylamino)-2-(4-nitrophenyl)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]+	563.265276	239.6
[M+Na]+	585.247218	242.4
[M-H]-	561.250724	251.1
[M+NH4]+	580.291823	246.4
[M+K]+	601.221158	234.6
[M+H-H2O]+	545.255260	230.1
[M+HCOO]-	607.256201	255.5
[M+CH3COO]-	621.271851	262.3
[M+Na-2H]-	583.232666	242.2
[M]+	562.25745142	242.0
[M]-	562.25854858	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.265276

239.6

[M+Na]+

585.247218

242.4

[M-H]-

561.250724

251.1

[M+NH4]+

580.291823

246.4

[M+K]+

601.221158

234.6

[M+H-H2O]+

545.255260

230.1

[M+HCOO]-

607.256201

255.5

[M+CH3COO]-

621.271851

262.3

[M+Na-2H]-

583.232666

242.2

[M]+

562.25745142

242.0

[M]-

562.25854858

242.0

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

Spiro[1h-isoindole-1,9'-[9h]xanthen]-3(2h)-one, 3',6'-bis(diethylamino)-2-(4-nitrophenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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