CID 2775608

4-methyl-3-(trifluoromethyl)benzoyl chloride

Structural Information

Molecular Formula
C9H6ClF3O
SMILES
CC1=C(C=C(C=C1)C(=O)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O/c1-5-2-3-6(8(10)14)4-7(5)9(11,12)13/h2-4H,1H3
InChIKey
KKGAVDJJVMSTSV-UHFFFAOYSA-N
Compound name
4-methyl-3-(trifluoromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

222.00592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.01320 145.5
[M+Na]+ 244.99514 156.0
[M+NH4]+ 240.03974 151.7
[M+K]+ 260.96908 150.4
[M-H]- 220.99864 142.6
[M+Na-2H]- 242.98059 149.9
[M]+ 222.00537 146.2
[M]- 222.00647 146.2
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