PubChemLite - 2-propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(2-(2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl)phenoxy)- (C24H29N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)/C=C/C2=CC=CC=C2OCC(CNCCC3=CC(=C(C=C3)OC)OC)O

InChI

InChI=1S/C24H29N3O4S/c1-17-26-27-24(32-17)11-9-19-6-4-5-7-21(19)31-16-20(28)15-25-13-12-18-8-10-22(29-2)23(14-18)30-3/h4-11,14,20,25,28H,12-13,15-16H2,1-3H3/b11-9+

InChIKey

FDQLNFIVCBQQJT-PKNBQFBNSA-N

Compound name

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propan-2-ol

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]+	456.19515	209.5
[M+Na]+	478.17709	214.7
[M-H]-	454.18059	215.2
[M+NH4]+	473.22169	216.8
[M+K]+	494.15103	208.6
[M+H-H2O]+	438.18513	199.1
[M+HCOO]-	500.18607	224.6
[M+CH3COO]-	514.20172	231.0
[M+Na-2H]-	476.16254	206.6
[M]+	455.18732	216.6
[M]-	455.18842	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.19515

209.5

[M+Na]+

478.17709

214.7

[M-H]-

454.18059

215.2

[M+NH4]+

473.22169

216.8

[M+K]+

494.15103

208.6

[M+H-H2O]+

438.18513

199.1

[M+HCOO]-

500.18607

224.6

[M+CH3COO]-

514.20172

231.0

[M+Na-2H]-

476.16254

206.6

[M]+

455.18732

216.6

[M]-

455.18842

216.6

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

2-propanol, 1-((2-(3,4-dimethoxyphenyl)ethyl)amino)-3-(2-(2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl)phenoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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