CID 181728

1,2,3-tris(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H3F9
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H3F9/c10-7(11,12)4-2-1-3-5(8(13,14)15)6(4)9(16,17)18/h1-3H
InChIKey
RXJLQXXWAYTRIW-UHFFFAOYSA-N
Compound name
1,2,3-tris(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

602
Patents

282.0091 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01638 149.9
[M+Na]+ 304.99832 161.1
[M-H]- 281.00182 143.1
[M+NH4]+ 300.04292 165.8
[M+K]+ 320.97226 156.7
[M+H-H2O]+ 265.00636 137.9
[M+HCOO]- 327.00730 159.8
[M+CH3COO]- 341.02295 199.2
[M+Na-2H]- 302.98377 153.2
[M]+ 282.00855 136.9
[M]- 282.00965 136.9
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