PubChemLite - 63817-45-8 (C27H31N2O)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC=CC3=C2C(=CC=C3)C1=C4C=CC5=[N+](C(CC(C5=C4)C)(C)C)CCO

InChI

InChI=1S/C27H31N2O/c1-5-28-24-11-7-9-19-8-6-10-21(25(19)24)26(28)20-12-13-23-22(16-20)18(2)17-27(3,4)29(23)14-15-30/h6-13,16,18,30H,5,14-15,17H2,1-4H3/q+1

InChIKey

WTMMRKZYAFSPCY-UHFFFAOYSA-N

Compound name

2-[6-(1-ethylbenzo[cd]indol-2-ylidene)-2,2,4-trimethyl-3,4-dihydroquinolin-1-ium-1-yl]ethanol

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]+	400.25093	206.9
[M+Na]+	422.23287	217.8
[M-H]-	398.23637	212.8
[M+NH4]+	417.27747	222.0
[M+K]+	438.20681	203.0
[M+H-H2O]+	382.24091	198.6
[M+HCOO]-	444.24185	221.9
[M+CH3COO]-	458.25750	215.9
[M+Na-2H]-	420.21832	211.1
[M]+	399.24310	210.3
[M]-	399.24420	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.25093

206.9

[M+Na]+

422.23287

217.8

[M-H]-

398.23637

212.8

[M+NH4]+

417.27747

222.0

[M+K]+

438.20681

203.0

[M+H-H2O]+

382.24091

198.6

[M+HCOO]-

444.24185

221.9

[M+CH3COO]-

458.25750

215.9

[M+Na-2H]-

420.21832

211.1

[M]+

399.24310

210.3

[M]-

399.24420

210.3

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

63817-45-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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