CID 2737812

2,5-bis(trifluoromethyl)benzoyl chloride

Structural Information

Molecular Formula
C9H3ClF6O
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(=O)Cl)C(F)(F)F
InChI
InChI=1S/C9H3ClF6O/c10-7(17)5-3-4(8(11,12)13)1-2-6(5)9(14,15)16/h1-3H
InChIKey
LRJNPOCQOZWIGR-UHFFFAOYSA-N
Compound name
2,5-bis(trifluoromethyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
Patents

275.97766 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.98494 145.0
[M+Na]+ 298.96688 156.4
[M-H]- 274.97038 141.8
[M+NH4]+ 294.01148 162.3
[M+K]+ 314.94082 151.2
[M+H-H2O]+ 258.97492 136.0
[M+HCOO]- 320.97586 155.0
[M+CH3COO]- 334.99151 195.8
[M+Na-2H]- 296.95233 148.3
[M]+ 275.97711 139.4
[M]- 275.97821 139.4
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