CID 5376379

4'-methylchalcone

Structural Information

Molecular Formula
C16H14O
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C16H14O/c1-13-7-10-15(11-8-13)16(17)12-9-14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
InChIKey
SSXZWAYXQSKEMV-FMIVXFBMSA-N
Compound name
(E)-1-(4-methylphenyl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

77
Patents

222.10446 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11174 149.9
[M+Na]+ 245.09368 157.0
[M-H]- 221.09718 156.5
[M+NH4]+ 240.13828 168.0
[M+K]+ 261.06762 152.5
[M+H-H2O]+ 205.10172 142.7
[M+HCOO]- 267.10266 173.3
[M+CH3COO]- 281.11831 189.7
[M+Na-2H]- 243.07913 155.1
[M]+ 222.10391 149.4
[M]- 222.10501 149.4
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