CID 5377854

Mls000394064

Structural Information

Molecular Formula
C16H14O2S
SMILES
CSC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O
InChI
InChI=1S/C16H14O2S/c1-19-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11,17H,1H3/b11-4+
InChIKey
UAJSXFMZIHSLKG-NYYWCZLTSA-N
Compound name
(E)-1-(4-hydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

270.07144 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07872 160.4
[M+Na]+ 293.06066 168.0
[M-H]- 269.06416 166.0
[M+NH4]+ 288.10526 176.6
[M+K]+ 309.03460 162.2
[M+H-H2O]+ 253.06870 153.4
[M+HCOO]- 315.06964 177.3
[M+CH3COO]- 329.08529 194.1
[M+Na-2H]- 291.04611 161.5
[M]+ 270.07089 162.1
[M]- 270.07199 162.1
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.