CID 157026

3,5-dichloro-4-fluorobenzotrifluoride

Structural Information

Molecular Formula
C7H2Cl2F4
SMILES
C1=C(C=C(C(=C1Cl)F)Cl)C(F)(F)F
InChI
InChI=1S/C7H2Cl2F4/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChIKey
BWQFQKZDLBJZAW-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

218
Patents

231.94698 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95426 133.3
[M+Na]+ 254.93620 146.1
[M-H]- 230.93970 132.1
[M+NH4]+ 249.98080 153.2
[M+K]+ 270.91014 140.0
[M+H-H2O]+ 214.94424 127.0
[M+HCOO]- 276.94518 143.2
[M+CH3COO]- 290.96083 188.2
[M+Na-2H]- 252.92165 137.8
[M]+ 231.94643 131.5
[M]- 231.94753 131.5
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