CID 97744

3-phenylbutan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

393
Patents

148.08882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09610 130.6
[M+Na]+ 171.07804 137.4
[M-H]- 147.08154 134.3
[M+NH4]+ 166.12264 151.8
[M+K]+ 187.05198 136.2
[M+H-H2O]+ 131.08608 125.2
[M+HCOO]- 193.08702 153.4
[M+CH3COO]- 207.10267 177.2
[M+Na-2H]- 169.06349 136.0
[M]+ 148.08827 130.4
[M]- 148.08937 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