CID 5377812

Trans-4'-methyl-4-(methylthio)chalcone

Structural Information

Molecular Formula
C17H16OS
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)SC
InChI
InChI=1S/C17H16OS/c1-13-3-8-15(9-4-13)17(18)12-7-14-5-10-16(19-2)11-6-14/h3-12H,1-2H3/b12-7+
InChIKey
OZJHMGGPZMUIJN-KPKJPENVSA-N
Compound name
(E)-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

268.0922 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09948 160.7
[M+Na]+ 291.08142 168.6
[M-H]- 267.08492 167.6
[M+NH4]+ 286.12602 177.9
[M+K]+ 307.05536 162.9
[M+H-H2O]+ 251.08946 153.5
[M+HCOO]- 313.09040 178.6
[M+CH3COO]- 327.10605 197.5
[M+Na-2H]- 289.06687 161.7
[M]+ 268.09165 163.2
[M]- 268.09275 163.2
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