PubChemLite - 1,3-diketone b (C26H26N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1)C(=O)CC(=O)C2=CC(=CC(=C2)CN3CCCS3(=O)=O)CC4=CC=CC=C4

InChI

InChI=1S/C26H26N2O4S/c1-19-8-9-27-24(12-19)26(30)17-25(29)23-15-21(13-20-6-3-2-4-7-20)14-22(16-23)18-28-10-5-11-33(28,31)32/h2-4,6-9,12,14-16H,5,10-11,13,17-18H2,1H3

InChIKey

YMOIOKWCVVIHMV-UHFFFAOYSA-N

Compound name

1-[3-benzyl-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]-3-(4-methylpyridin-2-yl)propane-1,3-dione

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]+	463.16860	211.0
[M+Na]+	485.15054	217.3
[M-H]-	461.15404	220.9
[M+NH4]+	480.19514	219.9
[M+K]+	501.12448	211.2
[M+H-H2O]+	445.15858	200.5
[M+HCOO]-	507.15952	223.8
[M+CH3COO]-	521.17517	230.1
[M+Na-2H]-	483.13599	207.2
[M]+	462.16077	213.7
[M]-	462.16187	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16860

211.0

[M+Na]+

485.15054

217.3

[M-H]-

461.15404

220.9

[M+NH4]+

480.19514

219.9

[M+K]+

501.12448

211.2

[M+H-H2O]+

445.15858

200.5

[M+HCOO]-

507.15952

223.8

[M+CH3COO]-

521.17517

230.1

[M+Na-2H]-

483.13599

207.2

[M]+

462.16077

213.7

[M]-

462.16187

213.7

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

1,3-diketone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe