CID 6447941

107788-15-8

Structural Information

Molecular Formula
C20H21NO3S
SMILES
CC1=CC=C(C=C1)SCC2=C(C(=CC(=C2)/C=C/3\CCNC3=O)OC)O
InChI
InChI=1S/C20H21NO3S/c1-13-3-5-17(6-4-13)25-12-16-10-14(11-18(24-2)19(16)22)9-15-7-8-21-20(15)23/h3-6,9-11,22H,7-8,12H2,1-2H3,(H,21,23)/b15-9+
InChIKey
PQQIJMNPHIRWME-OQLLNIDSSA-N
Compound name
(3E)-3-[[4-hydroxy-3-methoxy-5-[(4-methylphenyl)sulfanylmethyl]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 185.8
[M+Na]+ 378.11342 198.2
[M+NH4]+ 373.15802 192.7
[M+K]+ 394.08736 190.5
[M-H]- 354.11692 189.8
[M+Na-2H]- 376.09887 191.4
[M]+ 355.12365 189.1
[M]- 355.12475 189.1
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.