PubChemLite - 72828-90-1 (C32H30ClN2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC=C(C=C1)C(=C2C3=CC=CC=C3[N+](=C2C4=CC=CC=C4)C)C5=CC=CC=C5Cl

InChI

InChI=1S/C32H30ClN2/c1-4-35(5-2)25-21-19-23(20-22-25)30(26-15-9-11-17-28(26)33)31-27-16-10-12-18-29(27)34(3)32(31)24-13-7-6-8-14-24/h6-22H,4-5H2,1-3H3/q+1

InChIKey

KLNQPSPRKMTVAF-UHFFFAOYSA-N

Compound name

4-[(2-chlorophenyl)-(1-methyl-2-phenylindol-1-ium-3-ylidene)methyl]-N,N-diethylaniline

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]+	478.21703	229.5
[M+Na]+	500.19897	235.3
[M-H]-	476.20247	241.9
[M+NH4]+	495.24357	238.5
[M+K]+	516.17291	220.4
[M+H-H2O]+	460.20701	219.5
[M+HCOO]-	522.20795	244.1
[M+CH3COO]-	536.22360	237.0
[M+Na-2H]-	498.18442	228.2
[M]+	477.20920	231.3
[M]-	477.21030	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21703

229.5

[M+Na]+

500.19897

235.3

[M-H]-

476.20247

241.9

[M+NH4]+

495.24357

238.5

[M+K]+

516.17291

220.4

[M+H-H2O]+

460.20701

219.5

[M+HCOO]-

522.20795

244.1

[M+CH3COO]-

536.22360

237.0

[M+Na-2H]-

498.18442

228.2

[M]+

477.20920

231.3

[M]-

477.21030

231.3

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

72828-90-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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