PubChemLite - 3,6-bis(diethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium chloride (C30H35N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)OCC

InChI

InChI=1S/C30H35N2O3/c1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5/h11-20H,6-10H2,1-5H3/q+1

InChIKey

CJHZYMDXCQLLFC-UHFFFAOYSA-N

Compound name

[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium

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]+	472.27205	226.4
[M+Na]+	494.25399	230.6
[M-H]-	470.25749	236.9
[M+NH4]+	489.29859	234.9
[M+K]+	510.22793	222.0
[M+H-H2O]+	454.26203	217.0
[M+HCOO]-	516.26297	245.3
[M+CH3COO]-	530.27862	244.4
[M+Na-2H]-	492.23944	228.9
[M]+	471.26422	231.9
[M]-	471.26532	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.27205

226.4

[M+Na]+

494.25399

230.6

[M-H]-

470.25749

236.9

[M+NH4]+

489.29859

234.9

[M+K]+

510.22793

222.0

[M+H-H2O]+

454.26203

217.0

[M+HCOO]-

516.26297

245.3

[M+CH3COO]-

530.27862

244.4

[M+Na-2H]-

492.23944

228.9

[M]+

471.26422

231.9

[M]-

471.26532

231.9

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

3,6-bis(diethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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