CID 41122

1-[4-(2-hydroxypropan-2-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C11H14O2
SMILES
CC(=O)C1=CC=C(C=C1)C(C)(C)O
InChI
InChI=1S/C11H14O2/c1-8(12)9-4-6-10(7-5-9)11(2,3)13/h4-7,13H,1-3H3
InChIKey
KWWWFTBWCKTBQI-UHFFFAOYSA-N
Compound name
1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

225
Patents

178.09938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.8
[M+Na]+ 201.08860 145.4
[M-H]- 177.09210 140.5
[M+NH4]+ 196.13320 157.6
[M+K]+ 217.06254 143.5
[M+H-H2O]+ 161.09664 133.0
[M+HCOO]- 223.09758 158.4
[M+CH3COO]- 237.11323 180.2
[M+Na-2H]- 199.07405 143.4
[M]+ 178.09883 138.1
[M]- 178.09993 138.1
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