CID 2756750

2,4-bis(trifluoromethyl)toluene

Structural Information

Molecular Formula
C9H6F6
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H6F6/c1-5-2-3-6(8(10,11)12)4-7(5)9(13,14)15/h2-4H,1H3
InChIKey
ZBIUGZLUAUOIRQ-UHFFFAOYSA-N
Compound name
1-methyl-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

614
Patents

228.03737 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04465 164.4
[M+Na]+ 251.02659 170.2
[M+NH4]+ 246.07119 167.2
[M+K]+ 267.00053 165.5
[M-H]- 227.03009 158.3
[M+Na-2H]- 249.01204 165.5
[M]+ 228.03682 163.2
[M]- 228.03792 163.2
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

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