PubChemLite - 66902-76-9 (C29H44Cl2NO2)

Structural Information

Molecular Formula

SMILES

CCC(CC)C1=CC(=C(C(=C1)Cl)OCCOCC[N+](C)(C)CC2=CC=C(C=C2)Cl)C(CC)CC

InChI

InChI=1S/C29H44Cl2NO2/c1-7-23(8-2)25-19-27(24(9-3)10-4)29(28(31)20-25)34-18-17-33-16-15-32(5,6)21-22-11-13-26(30)14-12-22/h11-14,19-20,23-24H,7-10,15-18,21H2,1-6H3/q+1

InChIKey

UYULEHORFZDVTA-UHFFFAOYSA-N

Compound name

2-[2-[2-chloro-4,6-di(pentan-3-yl)phenoxy]ethoxy]ethyl-[(4-chlorophenyl)methyl]-dimethylazanium

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]+	509.28218	230.6
[M+Na]+	531.26412	234.1
[M-H]-	507.26762	236.1
[M+NH4]+	526.30872	239.3
[M+K]+	547.23806	221.9
[M+H-H2O]+	491.27216	224.9
[M+HCOO]-	553.27310	238.9
[M+CH3COO]-	567.28875	244.6
[M+Na-2H]-	529.24957	228.0
[M]+	508.27435	240.5
[M]-	508.27545	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.28218

230.6

[M+Na]+

531.26412

234.1

[M-H]-

507.26762

236.1

[M+NH4]+

526.30872

239.3

[M+K]+

547.23806

221.9

[M+H-H2O]+

491.27216

224.9

[M+HCOO]-

553.27310

238.9

[M+CH3COO]-

567.28875

244.6

[M+Na-2H]-

529.24957

228.0

[M]+

508.27435

240.5

[M]-

508.27545

240.5

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

66902-76-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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