CID 47003323

3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one

Structural Information

Molecular Formula
C12H13F3O
SMILES
CC(C)CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C12H13F3O/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-5,7-8H,6H2,1-2H3
InChIKey
BNJMKJLTHQZXOJ-UHFFFAOYSA-N
Compound name
3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

230.09184 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09912 147.3
[M+Na]+ 253.08106 154.8
[M-H]- 229.08456 147.0
[M+NH4]+ 248.12566 165.4
[M+K]+ 269.05500 152.2
[M+H-H2O]+ 213.08910 139.2
[M+HCOO]- 275.09004 164.5
[M+CH3COO]- 289.10569 192.3
[M+Na-2H]- 251.06651 149.7
[M]+ 230.09129 144.0
[M]- 230.09239 144.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe