PubChemLite - Chembl422823 (C24H20N2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C(/C3=CC=CC=C3)\SC4=CC=CC=C4

InChI

InChI=1S/C24H20N2O3S2/c1-15-14-30-23-21(15)24(28)29-22(26-23)16(2)25-20(27)13-19(17-9-5-3-6-10-17)31-18-11-7-4-8-12-18/h3-14,16H,1-2H3,(H,25,27)/b19-13-/t16-/m0/s1

InChIKey

TWRQBRVURSKLQV-UEIJICEPSA-N

Compound name

(Z)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-phenyl-3-phenylsulfanylprop-2-enamide

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]+	449.09880	205.9
[M+Na]+	471.08074	214.0
[M-H]-	447.08424	215.9
[M+NH4]+	466.12534	215.4
[M+K]+	487.05468	207.8
[M+H-H2O]+	431.08878	198.0
[M+HCOO]-	493.08972	217.2
[M+CH3COO]-	507.10537	214.8
[M+Na-2H]-	469.06619	205.5
[M]+	448.09097	211.9
[M]-	448.09207	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.09880

205.9

[M+Na]+

471.08074

214.0

[M-H]-

447.08424

215.9

[M+NH4]+

466.12534

215.4

[M+K]+

487.05468

207.8

[M+H-H2O]+

431.08878

198.0

[M+HCOO]-

493.08972

217.2

[M+CH3COO]-

507.10537

214.8

[M+Na-2H]-

469.06619

205.5

[M]+

448.09097

211.9

[M]-

448.09207

211.9

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

Chembl422823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe