CID 144502

71648-45-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
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

literature stripe

Patent stripe

patents stripe