618077-96-6 (C24H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C(=O)N2C=CC=C(C2=N1)C)/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=C(C=C4)OC

InChI

InChI=1S/C24H24N4O3S2/c1-4-25-20-18(22(29)27-12-5-6-15(2)21(27)26-20)14-19-23(30)28(24(32)33-19)13-11-16-7-9-17(31-3)10-8-16/h5-10,12,14,25H,4,11,13H2,1-3H3/b19-14-

InChIKey

NFOAUEPKTNSGHK-RGEXLXHISA-N

Compound name

(5Z)-5-[[2-(ethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-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]+	481.136276	214.2
[M+Na]+	503.118218	224.0
[M-H]-	479.121724	220.9
[M+NH4]+	498.162823	221.9
[M+K]+	519.092158	214.4
[M+H-H2O]+	463.126260	205.5
[M+HCOO]-	525.127201	222.4
[M+CH3COO]-	539.142851	221.7
[M+Na-2H]-	501.103666	210.1
[M]+	480.12845142	219.5
[M]-	480.12954858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.136276

214.2

[M+Na]+

503.118218

224.0

[M-H]-

479.121724

220.9

[M+NH4]+

498.162823

221.9

[M+K]+

519.092158

214.4

[M+H-H2O]+

463.126260

205.5

[M+HCOO]-

525.127201

222.4

[M+CH3COO]-

539.142851

221.7

[M+Na-2H]-

501.103666

210.1

[M]+

480.12845142

219.5

[M]-

480.12954858

219.5

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

618077-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe