CID 5370646

3-methyl-4-phenylbut-3-en-2-one

Structural Information

Molecular Formula
C11H12O
SMILES
C/C(=C\C1=CC=CC=C1)/C(=O)C
InChI
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+
InChIKey
BQJFBHBDOAIIGS-CMDGGOBGSA-N
Compound name
(E)-3-methyl-4-phenylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

337
Patents

160.08882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.096096 134.1
[M+Na]+ 183.078038 140.8
[M-H]- 159.081544 137.6
[M+NH4]+ 178.122643 154.8
[M+K]+ 199.051978 138.8
[M+H-H2O]+ 143.086080 128.5
[M+HCOO]- 205.087021 156.7
[M+CH3COO]- 219.102671 178.7
[M+Na-2H]- 181.063486 138.9
[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