CID 527103

5-methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone

Structural Information

Molecular Formula
C13H15F3O2
SMILES
COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKey
VYKSRLDHXQURKA-UHFFFAOYSA-N
Compound name
5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

260.10242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10970 156.0
[M+Na]+ 283.09164 163.3
[M-H]- 259.09514 155.4
[M+NH4]+ 278.13624 172.8
[M+K]+ 299.06558 160.4
[M+H-H2O]+ 243.09968 147.3
[M+HCOO]- 305.10062 174.1
[M+CH3COO]- 319.11627 196.4
[M+Na-2H]- 281.07709 159.0
[M]+ 260.10187 155.1
[M]- 260.10297 155.1
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