CID 2734110

1-(3-methylphenyl)propan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

322
Patents

148.08882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.096096 129.6
[M+Na]+ 171.078038 137.6
[M-H]- 147.081544 133.5
[M+NH4]+ 166.122643 151.2
[M+K]+ 187.051978 136.0
[M+H-H2O]+ 131.086080 124.3
[M+HCOO]- 193.087021 153.3
[M+CH3COO]- 207.102671 177.5
[M+Na-2H]- 169.063486 135.5
[M]+ 148.08827142 130.4
[M]- 148.08936858 130.4
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