CID 13879

1-phenylbutan-2-one

Structural Information

Molecular Formula
C10H12O
SMILES
CCC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
GKDLTXYXODKDEA-UHFFFAOYSA-N
Compound name
1-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2853
Patents

148.08882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.096096 130.6
[M+Na]+ 171.078038 137.6
[M-H]- 147.081544 134.1
[M+NH4]+ 166.122643 151.8
[M+K]+ 187.051978 136.0
[M+H-H2O]+ 131.086080 125.0
[M+HCOO]- 193.087021 154.3
[M+CH3COO]- 207.102671 176.4
[M+Na-2H]- 169.063486 137.2
[M]+ 148.08827142 131.0
[M]- 148.08936858 131.0
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