CID 67561

2-(trifluoromethyl)benzoyl chloride

Structural Information

Molecular Formula
C8H4ClF3O
SMILES
C1=CC=C(C(=C1)C(=O)Cl)C(F)(F)F
InChI
InChI=1S/C8H4ClF3O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h1-4H
InChIKey
MXIUWSYTQJLIKE-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3793
Patents

207.99028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.997556 133.4
[M+Na]+ 230.979498 143.7
[M-H]- 206.983004 133.6
[M+NH4]+ 226.024103 153.3
[M+K]+ 246.953438 139.5
[M+H-H2O]+ 190.987540 126.7
[M+HCOO]- 252.988481 148.5
[M+CH3COO]- 267.004131 183.2
[M+Na-2H]- 228.964946 138.8
[M]+ 207.98973142 131.4
[M]- 207.99082858 131.4
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