CID 3859062

886497-11-6

Structural Information

Molecular Formula
C9H6ClF3O
SMILES
CC(=O)C1=CC(=CC(=C1)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3
InChIKey
HRGMIFUPRXVREB-UHFFFAOYSA-N
Compound name
1-[3-chloro-5-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

222.00592 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01320 137.3
[M+Na]+ 244.99514 148.2
[M-H]- 220.99864 137.8
[M+NH4]+ 240.03974 157.0
[M+K]+ 260.96908 143.8
[M+H-H2O]+ 205.00318 130.8
[M+HCOO]- 267.00412 152.1
[M+CH3COO]- 281.01977 187.4
[M+Na-2H]- 242.98059 141.6
[M]+ 222.00537 136.1
[M]- 222.00647 136.1
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