PubChemLite - 3,6-bis(diethylamino)-9-(2-(methoxycarbonyl)phenyl)xanthylium tetrachlorozincate (C29H33N2O3)

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)OC

InChI

InChI=1S/C29H33N2O3/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5/h10-19H,6-9H2,1-5H3/q+1

InChIKey

CKMFJWCEQQYCLE-UHFFFAOYSA-N

Compound name

[6-(diethylamino)-9-(2-methoxycarbonylphenyl)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]+	458.25638	221.6
[M+Na]+	480.23832	226.3
[M-H]-	456.24182	232.4
[M+NH4]+	475.28292	230.8
[M+K]+	496.21226	217.9
[M+H-H2O]+	440.24636	212.4
[M+HCOO]-	502.24730	240.9
[M+CH3COO]-	516.26295	241.6
[M+Na-2H]-	478.22377	224.7
[M]+	457.24855	226.8
[M]-	457.24965	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.25638

221.6

[M+Na]+

480.23832

226.3

[M-H]-

456.24182

232.4

[M+NH4]+

475.28292

230.8

[M+K]+

496.21226

217.9

[M+H-H2O]+

440.24636

212.4

[M+HCOO]-

502.24730

240.9

[M+CH3COO]-

516.26295

241.6

[M+Na-2H]-

478.22377

224.7

[M]+

457.24855

226.8

[M]-

457.24965

226.8

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-(methoxycarbonyl)phenyl)xanthylium tetrachlorozincate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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