CID 5377374

(e)-4-(methylthio)chalcone

Structural Information

Molecular Formula
C16H14OS
SMILES
CSC1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14OS/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
InChIKey
COMMOHWAHKXFGL-FMIVXFBMSA-N
Compound name
(E)-3-(4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

254.07654 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08382 156.9
[M+Na]+ 277.06576 164.4
[M-H]- 253.06926 163.7
[M+NH4]+ 272.11036 174.4
[M+K]+ 293.03970 158.9
[M+H-H2O]+ 237.07380 149.8
[M+HCOO]- 299.07474 175.2
[M+CH3COO]- 313.09039 193.5
[M+Na-2H]- 275.05121 159.1
[M]+ 254.07599 158.7
[M]- 254.07709 158.7
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