CID 6428929

3-hydroxy-4-phenylbutan-2-one

Structural Information

Molecular Formula
C10H12O2
SMILES
CC(=O)C(CC1=CC=CC=C1)O
InChI
InChI=1S/C10H12O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKey
QBCUUJGHWFKMDC-UHFFFAOYSA-N
Compound name
3-hydroxy-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

424
Patents

164.08372 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.090996 134.9
[M+Na]+ 187.072938 141.2
[M-H]- 163.076444 137.0
[M+NH4]+ 182.117543 154.6
[M+K]+ 203.046878 139.5
[M+H-H2O]+ 147.080980 129.4
[M+HCOO]- 209.081921 156.3
[M+CH3COO]- 223.097571 176.5
[M+Na-2H]- 185.058386 139.6
[M]+ 164.08317142 134.2
[M]- 164.08426858 134.2
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