CID 5277460

(3e)-1-benzyl-5-(4-phenoxyphenyl)-3-(2-thienylmethylene)pyrrol-2-one

Structural Information

Molecular Formula
C28H21NO2S
SMILES
C1=CC=C(C=C1)CN2C(=C/C(=C\C3=CC=CS3)/C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C28H21NO2S/c30-28-23(18-26-12-7-17-32-26)19-27(29(28)20-21-8-3-1-4-9-21)22-13-15-25(16-14-22)31-24-10-5-2-6-11-24/h1-19H,20H2/b23-18+
InChIKey
ZRFZTQMKEDEFNB-PTGBLXJZSA-N
Compound name
(3E)-1-benzyl-5-(4-phenoxyphenyl)-3-(thiophen-2-ylmethylidene)pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.1293 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.13658 208.2
[M+Na]+ 458.11852 216.4
[M-H]- 434.12202 223.4
[M+NH4]+ 453.16312 219.9
[M+K]+ 474.09246 208.3
[M+H-H2O]+ 418.12656 198.6
[M+HCOO]- 480.12750 226.8
[M+CH3COO]- 494.14315 218.0
[M+Na-2H]- 456.10397 203.4
[M]+ 435.12875 210.3
[M]- 435.12985 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.