361996-85-2 (C22H27N5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)N4CCN(CC4)C

InChI

InChI=1S/C22H27N5O3S2/c1-15-6-4-7-26-18(15)23-19(25-11-9-24(2)10-12-25)16(20(26)28)14-17-21(29)27(22(31)32-17)8-5-13-30-3/h4,6-7,14H,5,8-13H2,1-3H3/b17-14-

InChIKey

GYUKUNQKLPYEDF-VKAVYKQESA-N

Compound name

(5Z)-3-(3-methoxypropyl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	474.162796	213.0
[M+Na]+	496.144738	221.9
[M-H]-	472.148244	216.4
[M+NH4]+	491.189343	218.6
[M+K]+	512.118678	213.0
[M+H-H2O]+	456.152780	204.3
[M+HCOO]-	518.153721	214.5
[M+CH3COO]-	532.169371	219.0
[M+Na-2H]-	494.130186	205.6
[M]+	473.15497142	215.3
[M]-	473.15606858	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.162796

213.0

[M+Na]+

496.144738

221.9

[M-H]-

472.148244

216.4

[M+NH4]+

491.189343

218.6

[M+K]+

512.118678

213.0

[M+H-H2O]+

456.152780

204.3

[M+HCOO]-

518.153721

214.5

[M+CH3COO]-

532.169371

219.0

[M+Na-2H]-

494.130186

205.6

[M]+

473.15497142

215.3

[M]-

473.15606858

215.3

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

361996-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe