CID 5277445

(3e)-5-(4-phenoxyphenyl)-3-(2-thienylmethylene)furan-2-one

Structural Information

Molecular Formula
C21H14O3S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=C/C(=C\C4=CC=CS4)/C(=O)O3
InChI
InChI=1S/C21H14O3S/c22-21-16(13-19-7-4-12-25-19)14-20(24-21)15-8-10-18(11-9-15)23-17-5-2-1-3-6-17/h1-14H/b16-13+
InChIKey
QGEQNROLEMDVRB-DTQAZKPQSA-N
Compound name
(3E)-5-(4-phenoxyphenyl)-3-(thiophen-2-ylmethylidene)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.06638 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07366 181.8
[M+Na]+ 369.05560 191.3
[M-H]- 345.05910 196.6
[M+NH4]+ 364.10020 197.8
[M+K]+ 385.02954 186.7
[M+H-H2O]+ 329.06364 175.3
[M+HCOO]- 391.06458 202.5
[M+CH3COO]- 405.08023 194.5
[M+Na-2H]- 367.04105 180.3
[M]+ 346.06583 185.7
[M]- 346.06693 185.7
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.