CID 6447940

107788-14-7

Structural Information

Molecular Formula
C20H21NO3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=CC=C2)/C=C/3\CCNC3=O
InChI
InChI=1S/C20H21NO3S/c1-2-24-18-12-14(10-15-8-9-21-20(15)23)11-16(19(18)22)13-25-17-6-4-3-5-7-17/h3-7,10-12,22H,2,8-9,13H2,1H3,(H,21,23)/b15-10+
InChIKey
JJABWYFSIMYYRT-XNTDXEJSSA-N
Compound name
(3E)-3-[[3-ethoxy-4-hydroxy-5-(phenylsulfanylmethyl)phenyl]methylidene]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1242 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13148 184.4
[M+Na]+ 378.11342 191.2
[M-H]- 354.11692 190.2
[M+NH4]+ 373.15802 197.0
[M+K]+ 394.08736 183.9
[M+H-H2O]+ 338.12146 176.6
[M+HCOO]- 400.12240 198.0
[M+CH3COO]- 414.13805 206.4
[M+Na-2H]- 376.09887 181.1
[M]+ 355.12365 184.7
[M]- 355.12475 184.7
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.