CID 2734025

1,2,3-trifluoro-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H2F6
SMILES
C1=CC(=C(C(=C1C(F)(F)F)F)F)F
InChI
InChI=1S/C7H2F6/c8-4-2-1-3(7(11,12)13)5(9)6(4)10/h1-2H
InChIKey
KJOHHPPNYVMWRE-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

200.00607 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01335 129.8
[M+Na]+ 222.99529 141.7
[M-H]- 198.99879 126.9
[M+NH4]+ 218.03989 149.6
[M+K]+ 238.96923 138.2
[M+H-H2O]+ 183.00333 120.2
[M+HCOO]- 245.00427 146.9
[M+CH3COO]- 259.01992 185.6
[M+Na-2H]- 220.98074 134.1
[M]+ 200.00552 122.1
[M]- 200.00662 122.1
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