PubChemLite - 143185-79-9 (C33H33N2)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=CC=CC3=C2C(=CC=C3)C1=CC=CC4=[N+](C5=CC=CC6=C5C4=CC=C6)CCCC

InChI

InChI=1S/C33H33N2/c1-3-5-22-34-28(26-16-7-12-24-14-9-20-30(34)32(24)26)18-11-19-29-27-17-8-13-25-15-10-21-31(33(25)27)35(29)23-6-4-2/h7-21H,3-6,22-23H2,1-2H3/q+1

InChIKey

GKWQPNBGOAHMLT-UHFFFAOYSA-N

Compound name

1-butyl-2-[3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole

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]+	458.27165	226.4
[M+Na]+	480.25359	234.9
[M-H]-	456.25709	233.0
[M+NH4]+	475.29819	240.0
[M+K]+	496.22753	218.2
[M+H-H2O]+	440.26163	217.4
[M+HCOO]-	502.26257	242.5
[M+CH3COO]-	516.27822	233.7
[M+Na-2H]-	478.23904	227.4
[M]+	457.26382	232.8
[M]-	457.26492	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.27165

226.4

[M+Na]+

480.25359

234.9

[M-H]-

456.25709

233.0

[M+NH4]+

475.29819

240.0

[M+K]+

496.22753

218.2

[M+H-H2O]+

440.26163

217.4

[M+HCOO]-

502.26257

242.5

[M+CH3COO]-

516.27822

233.7

[M+Na-2H]-

478.23904

227.4

[M]+

457.26382

232.8

[M]-

457.26492

232.8

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

143185-79-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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