PubChemLite - Schembl7483569 (C24H24N4O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C24H24N4O4S/c1-4-32-19-12-10-16-7-5-6-8-17(16)21(19)22(29)26-24-28-27-23(33-24)25-14-15-9-11-18(30-2)20(13-15)31-3/h5-13H,4,14H2,1-3H3,(H,25,27)(H,26,28,29)

InChIKey

XZQWNFREINGVFV-UHFFFAOYSA-N

Compound name

N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide

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]+	465.15910	208.8
[M+Na]+	487.14104	216.5
[M-H]-	463.14454	217.7
[M+NH4]+	482.18564	217.1
[M+K]+	503.11498	211.0
[M+H-H2O]+	447.14908	198.3
[M+HCOO]-	509.15002	227.3
[M+CH3COO]-	523.16567	237.3
[M+Na-2H]-	485.12649	210.7
[M]+	464.15127	217.6
[M]-	464.15237	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.15910

208.8

[M+Na]+

487.14104

216.5

[M-H]-

463.14454

217.7

[M+NH4]+

482.18564

217.1

[M+K]+

503.11498

211.0

[M+H-H2O]+

447.14908

198.3

[M+HCOO]-

509.15002

227.3

[M+CH3COO]-

523.16567

237.3

[M+Na-2H]-

485.12649

210.7

[M]+

464.15127

217.6

[M]-

464.15237

217.6

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

Schembl7483569

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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