PubChemLite - 433256-77-0 (C25H28N4O3S2)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)NCC4=CC=CO4)/SC1=S

InChI

InChI=1S/C25H28N4O3S2/c1-3-5-9-17(4-2)16-29-24(31)20(34-25(29)33)14-19-22(26-15-18-10-8-13-32-18)27-21-11-6-7-12-28(21)23(19)30/h6-8,10-14,17,26H,3-5,9,15-16H2,1-2H3/b20-14-

InChIKey

PCKKHMJYBHOOLL-ZHZULCJRSA-N

Compound name

(5Z)-3-(2-ethylhexyl)-5-[[2-(furan-2-ylmethylamino)-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]+	497.16756	219.5
[M+Na]+	519.14950	228.7
[M-H]-	495.15300	227.5
[M+NH4]+	514.19410	227.3
[M+K]+	535.12344	221.2
[M+H-H2O]+	479.15754	212.3
[M+HCOO]-	541.15848	228.6
[M+CH3COO]-	555.17413	227.2
[M+Na-2H]-	517.13495	213.6
[M]+	496.15973	227.0
[M]-	496.16083	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16756

219.5

[M+Na]+

519.14950

228.7

[M-H]-

495.15300

227.5

[M+NH4]+

514.19410

227.3

[M+K]+

535.12344

221.2

[M+H-H2O]+

479.15754

212.3

[M+HCOO]-

541.15848

228.6

[M+CH3COO]-

555.17413

227.2

[M+Na-2H]-

517.13495

213.6

[M]+

496.15973

227.0

[M]-

496.16083

227.0

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

433256-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe