CID 5463195

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

Structural Information

Molecular Formula
C11H12O
SMILES
CC1=CC=C(C=C1)/C=C/C(=O)C
InChI
InChI=1S/C11H12O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-8H,1-2H3/b8-5+
InChIKey
USXMUOFSQBSHGN-VMPITWQZSA-N
Compound name
(E)-4-(4-methylphenyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

148
Patents

160.08882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09610 133.0
[M+Na]+ 183.07804 141.0
[M-H]- 159.08154 136.8
[M+NH4]+ 178.12264 154.1
[M+K]+ 199.05198 138.5
[M+H-H2O]+ 143.08608 127.6
[M+HCOO]- 205.08702 156.6
[M+CH3COO]- 219.10267 178.9
[M+Na-2H]- 181.06349 138.4
[M]+ 160.08827 133.4
[M]- 160.08937 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