CID 5355674

Nsc43067

Structural Information

Molecular Formula
C14H12OS
SMILES
CC1=CC=C(S1)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C14H12OS/c1-11-7-10-14(16-11)13(15)9-8-12-5-3-2-4-6-12/h2-10H,1H3/b9-8+
InChIKey
AOUMOFQEBZGSPD-CMDGGOBGSA-N
Compound name
(E)-1-(5-methylthiophen-2-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

228.06088 Da
Monoisotopic Mass

4.1
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

patents stripe