PubChemLite - 500275-29-6 (C24H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)NCCOC

InChI

InChI=1S/C24H24N4O4S2/c1-15-5-4-11-27-21(15)26-20(25-10-12-31-2)18(22(27)29)13-19-23(30)28(24(33)34-19)14-16-6-8-17(32-3)9-7-16/h4-9,11,13,25H,10,12,14H2,1-3H3/b19-13-

InChIKey

ZPJWMZNHVBWURT-UYRXBGFRSA-N

Compound name

(5Z)-5-[[2-(2-methoxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	497.13118	216.9
[M+Na]+	519.11312	226.2
[M-H]-	495.11662	223.5
[M+NH4]+	514.15772	223.7
[M+K]+	535.08706	217.4
[M+H-H2O]+	479.12116	208.1
[M+HCOO]-	541.12210	225.2
[M+CH3COO]-	555.13775	240.6
[M+Na-2H]-	517.09857	213.3
[M]+	496.12335	223.5
[M]-	496.12445	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13118

216.9

[M+Na]+

519.11312

226.2

[M-H]-

495.11662

223.5

[M+NH4]+

514.15772

223.7

[M+K]+

535.08706

217.4

[M+H-H2O]+

479.12116

208.1

[M+HCOO]-

541.12210

225.2

[M+CH3COO]-

555.13775

240.6

[M+Na-2H]-

517.09857

213.3

[M]+

496.12335

223.5

[M]-

496.12445

223.5

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

500275-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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