CID 93214

4'-isobutylacetophenone

Structural Information

Molecular Formula
C12H16O
SMILES
CC(C)CC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
InChIKey
KEAGRYYGYWZVPC-UHFFFAOYSA-N
Compound name
1-[4-(2-methylpropyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

980
Patents

176.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.12740 140.0
[M+Na]+ 199.10934 152.7
[M+NH4]+ 194.15394 148.8
[M+K]+ 215.08328 146.2
[M-H]- 175.11284 142.3
[M+Na-2H]- 197.09479 146.6
[M]+ 176.11957 142.5
[M]- 176.12067 142.5
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