CID 285462

3-methyl-3-phenylbutan-2-one

Structural Information

Molecular Formula
C11H14O
SMILES
CC(=O)C(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C11H14O/c1-9(12)11(2,3)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKey
LWBNJLNAXDUONB-UHFFFAOYSA-N
Compound name
3-methyl-3-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

391
Patents

162.10446 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.11174 134.5
[M+Na]+ 185.09368 141.6
[M-H]- 161.09718 138.2
[M+NH4]+ 180.13828 155.4
[M+K]+ 201.06762 140.1
[M+H-H2O]+ 145.10172 129.4
[M+HCOO]- 207.10266 156.4
[M+CH3COO]- 221.11831 179.7
[M+Na-2H]- 183.07913 141.2
[M]+ 162.10391 134.9
[M]- 162.10501 134.9
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