PubChemLite - 3h-indolium, 2-[2-[4-[(4-ethoxyphenyl)methylamino]phenyl]ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-, chloride (C30H33N2O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N(C)C2=CC=C(C=C2)/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)C(=O)OC)C

InChI

InChI=1S/C30H33N2O3/c1-7-35-25-16-14-24(15-17-25)31(4)23-12-8-21(9-13-23)10-19-28-30(2,3)26-20-22(29(33)34-6)11-18-27(26)32(28)5/h8-20H,7H2,1-6H3/q+1

InChIKey

WFQBYFQCJPHJOY-UHFFFAOYSA-N

Compound name

methyl 2-[(E)-2-[4-(4-ethoxy-N-methylanilino)phenyl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate

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]+	470.25638	224.0
[M+Na]+	492.23832	230.8
[M-H]-	468.24182	235.0
[M+NH4]+	487.28292	235.4
[M+K]+	508.21226	219.9
[M+H-H2O]+	452.24636	215.6
[M+HCOO]-	514.24730	243.9
[M+CH3COO]-	528.26295	237.1
[M+Na-2H]-	490.22377	223.9
[M]+	469.24855	229.4
[M]-	469.24965	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.25638

224.0

[M+Na]+

492.23832

230.8

[M-H]-

468.24182

235.0

[M+NH4]+

487.28292

235.4

[M+K]+

508.21226

219.9

[M+H-H2O]+

452.24636

215.6

[M+HCOO]-

514.24730

243.9

[M+CH3COO]-

528.26295

237.1

[M+Na-2H]-

490.22377

223.9

[M]+

469.24855

229.4

[M]-

469.24965

229.4

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

3h-indolium, 2-[2-[4-[(4-ethoxyphenyl)methylamino]phenyl]ethenyl]-5-(methoxycarbonyl)-1,3,3-trimethyl-, chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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