CID 2773209

1-chloro-2,4-bis(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H3ClF6
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)Cl
InChI
InChI=1S/C8H3ClF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
InChIKey
XIVDTLKMHDHQCB-UHFFFAOYSA-N
Compound name
1-chloro-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

247.98274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.990016 139.4
[M+Na]+ 270.971958 151.2
[M-H]- 246.975464 136.2
[M+NH4]+ 266.016563 158.0
[M+K]+ 286.945898 145.8
[M+H-H2O]+ 230.980000 130.5
[M+HCOO]- 292.980941 150.2
[M+CH3COO]- 306.996591 191.0
[M+Na-2H]- 268.957406 144.2
[M]+ 247.98219142 133.2
[M]- 247.98328858 133.2
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