CID 4110944

3-(4-phenoxyanilino)-1-(2-thienyl)-1-propanone

Structural Information

Molecular Formula
C19H17NO2S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NCCC(=O)C3=CC=CS3
InChI
InChI=1S/C19H17NO2S/c21-18(19-7-4-14-23-19)12-13-20-15-8-10-17(11-9-15)22-16-5-2-1-3-6-16/h1-11,14,20H,12-13H2
InChIKey
AYGLVMQZUBHJOE-UHFFFAOYSA-N
Compound name
3-(4-phenoxyanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.098 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.10528 175.5
[M+Na]+ 346.08722 181.7
[M-H]- 322.09072 185.2
[M+NH4]+ 341.13182 191.1
[M+K]+ 362.06116 176.3
[M+H-H2O]+ 306.09526 167.2
[M+HCOO]- 368.09620 196.1
[M+CH3COO]- 382.11185 186.7
[M+Na-2H]- 344.07267 176.7
[M]+ 323.09745 178.1
[M]- 323.09855 178.1
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.