CID 6447943

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

Structural Information

Molecular Formula
C27H25NO4S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.15042 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 211.5
[M+Na]+ 482.13964 224.7
[M+NH4]+ 477.18424 217.7
[M+K]+ 498.11358 215.8
[M-H]- 458.14314 217.6
[M+Na-2H]- 480.12509 219.6
[M]+ 459.14987 215.5
[M]- 459.15097 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.