CID 6447942

3-((3-ethoxy-4-methoxy-5-(((4-methoxyphenyl)thio)methyl)phenyl)methylene)-2-pyrrolidinone

Structural Information

Molecular Formula
C22H25NO4S
SMILES
CCOC1=CC(=CC(=C1OC)CSC2=CC=C(C=C2)OC)/C=C/3\CCNC3=O
InChI
InChI=1S/C22H25NO4S/c1-4-27-20-13-15(11-16-9-10-23-22(16)24)12-17(21(20)26-3)14-28-19-7-5-18(25-2)6-8-19/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,23,24)/b16-11+
InChIKey
WFDUILBHYCRNLF-LFIBNONCSA-N
Compound name
(3E)-3-[[3-ethoxy-4-methoxy-5-[(4-methoxyphenyl)sulfanylmethyl]phenyl]methylidene]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.15042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15770 196.2
[M+Na]+ 422.13964 202.9
[M-H]- 398.14314 203.3
[M+NH4]+ 417.18424 207.8
[M+K]+ 438.11358 196.8
[M+H-H2O]+ 382.14768 187.7
[M+HCOO]- 444.14862 210.6
[M+CH3COO]- 458.16427 217.9
[M+Na-2H]- 420.12509 191.8
[M]+ 399.14987 200.6
[M]- 399.15097 200.6
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.