PubChemLite - Schembl8995923 (C23H29N2)

Structural Information

Molecular Formula

C₂₃H₂₉N₂

SMILES

CCN(CC)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3C2(C)C)C

InChI

InChI=1S/C23H29N2/c1-6-25(7-2)19-15-12-18(13-16-19)14-17-22-23(3,4)20-10-8-9-11-21(20)24(22)5/h8-17H,6-7H2,1-5H3/q+1

InChIKey

ROVFEQPPDLBNAV-UHFFFAOYSA-N

Compound name

N,N-diethyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline

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]+	334.24034	186.7
[M+Na]+	356.22228	194.8
[M-H]-	332.22578	194.8
[M+NH4]+	351.26688	204.7
[M+K]+	372.19622	183.5
[M+H-H2O]+	316.23032	180.6
[M+HCOO]-	378.23126	208.6
[M+CH3COO]-	392.24691	213.0
[M+Na-2H]-	354.20773	190.4
[M]+	333.23251	189.2
[M]-	333.23361	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.24034

186.7

[M+Na]+

356.22228

194.8

[M-H]-

332.22578

194.8

[M+NH4]+

351.26688

204.7

[M+K]+

372.19622

183.5

[M+H-H2O]+

316.23032

180.6

[M+HCOO]-

378.23126

208.6

[M+CH3COO]-

392.24691

213.0

[M+Na-2H]-

354.20773

190.4

[M]+

333.23251

189.2

[M]-

333.23361

189.2

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

Schembl8995923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe