CID 6447942

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

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]+ 400.157696 196.2
[M+Na]+ 422.139638 202.9
[M-H]- 398.143144 203.3
[M+NH4]+ 417.184243 207.8
[M+K]+ 438.113578 196.8
[M+H-H2O]+ 382.147680 187.7
[M+HCOO]- 444.148621 210.6
[M+CH3COO]- 458.164271 217.9
[M+Na-2H]- 420.125086 191.8
[M]+ 399.14987142 200.6
[M]- 399.15096858 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.