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

literature stripe

Patent stripe

patents stripe