PubChemLite - 3-((4-(benzoyloxy)-3-ethoxy-5-((phenylthio)methyl)phenyl)methylene)-2-pyrrolidinone (C27H25NO4S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=CC(=C1OC(=O)C2=CC=CC=C2)CSC3=CC=CC=C3)/C=C/4\CCNC4=O

InChI

InChI=1S/C27H25NO4S/c1-2-31-24-17-19(15-21-13-14-28-26(21)29)16-22(18-33-23-11-7-4-8-12-23)25(24)32-27(30)20-9-5-3-6-10-20/h3-12,15-17H,2,13-14,18H2,1H3,(H,28,29)/b21-15+

InChIKey

SOSYRSPCKRVCDX-RCCKNPSSSA-N

Compound name

[2-ethoxy-4-[(E)-(2-oxopyrrolidin-3-ylidene)methyl]-6-(phenylsulfanylmethyl)phenyl] benzoate

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]+	460.15770	212.6
[M+Na]+	482.13964	217.5
[M-H]-	458.14314	222.1
[M+NH4]+	477.18424	220.6
[M+K]+	498.11358	210.1
[M+H-H2O]+	442.14768	202.6
[M+HCOO]-	504.14862	225.9
[M+CH3COO]-	518.16427	227.0
[M+Na-2H]-	480.12509	207.6
[M]+	459.14987	214.1
[M]-	459.15097	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15770

212.6

[M+Na]+

482.13964

217.5

[M-H]-

458.14314

222.1

[M+NH4]+

477.18424

220.6

[M+K]+

498.11358

210.1

[M+H-H2O]+

442.14768

202.6

[M+HCOO]-

504.14862

225.9

[M+CH3COO]-

518.16427

227.0

[M+Na-2H]-

480.12509

207.6

[M]+

459.14987

214.1

[M]-

459.15097

214.1

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

3-((4-(benzoyloxy)-3-ethoxy-5-((phenylthio)methyl)phenyl)methylene)-2-pyrrolidinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe