CID 521921

Dtxsid701245329

Structural Information

Molecular Formula
C14H12OS
SMILES
CC1=CC=C(C=C1)C(=O)C=CC2=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
InChIKey
OUDDTWPBSXBJOY-UHFFFAOYSA-N
Compound name
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]+ 229.068156 151.5
[M+Na]+ 251.050098 160.1
[M-H]- 227.053604 158.9
[M+NH4]+ 246.094703 172.1
[M+K]+ 267.024038 155.5
[M+H-H2O]+ 211.058140 145.4
[M+HCOO]- 273.059081 171.4
[M+CH3COO]- 287.074731 187.4
[M+Na-2H]- 249.035546 152.0
[M]+ 228.06033142 153.7
[M]- 228.06142858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.