CID 642339

4'-methyl-3-(2-thienyl)acrylophenone

Structural Information

Molecular Formula
C14H12OS
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CS2
InChI
InChI=1S/C14H12OS/c1-11-4-6-12(7-5-11)14(15)9-8-13-3-2-10-16-13/h2-10H,1H3/b9-8+
InChIKey
OUDDTWPBSXBJOY-CMDGGOBGSA-N
Compound name
(E)-1-(4-methylphenyl)-3-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.06088 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06816 151.5
[M+Na]+ 251.05010 160.1
[M-H]- 227.05360 158.9
[M+NH4]+ 246.09470 172.1
[M+K]+ 267.02404 155.5
[M+H-H2O]+ 211.05814 145.4
[M+HCOO]- 273.05908 171.4
[M+CH3COO]- 287.07473 187.4
[M+Na-2H]- 249.03555 152.0
[M]+ 228.06033 153.7
[M]- 228.06143 153.7
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.