CID 13238647

341-39-9

Structural Information

Molecular Formula
C9H7F3O
SMILES
CC1=CC=CC=C1C(=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5H,1H3
InChIKey
JHQDBQYFKARISA-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(2-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

635
Patents

188.0449 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05218 133.3
[M+Na]+ 211.03412 142.4
[M-H]- 187.03762 133.5
[M+NH4]+ 206.07872 153.2
[M+K]+ 227.00806 140.0
[M+H-H2O]+ 171.04216 125.8
[M+HCOO]- 233.04310 152.6
[M+CH3COO]- 247.05875 182.4
[M+Na-2H]- 209.01957 138.6
[M]+ 188.04435 129.6
[M]- 188.04545 129.6
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