CID 107388

4-(4-methylphenyl)-3-buten-2-one

Structural Information

Molecular Formula
C11H12O
SMILES
CC1=CC=C(C=C1)C=CC(=O)C
InChI
InChI=1S/C11H12O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-8H,1-2H3
InChIKey
USXMUOFSQBSHGN-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

196
Patents

160.08882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.096096 133.0
[M+Na]+ 183.078038 141.0
[M-H]- 159.081544 136.8
[M+NH4]+ 178.122643 154.1
[M+K]+ 199.051978 138.5
[M+H-H2O]+ 143.086080 127.6
[M+HCOO]- 205.087021 156.6
[M+CH3COO]- 219.102671 178.9
[M+Na-2H]- 181.063486 138.4
[M]+ 160.08827142 133.4
[M]- 160.08936858 133.4
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