CID 2736135

195136-46-0

Structural Information

Molecular Formula
C9H5ClF6
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)CCl
InChI
InChI=1S/C9H5ClF6/c10-4-5-1-2-6(8(11,12)13)3-7(5)9(14,15)16/h1-3H,4H2
InChIKey
DPKQSESRNWBUFZ-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-2,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

261.99838 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.00566 144.3
[M+Na]+ 284.98760 155.7
[M-H]- 260.99110 140.8
[M+NH4]+ 280.03220 162.3
[M+K]+ 300.96154 150.0
[M+H-H2O]+ 244.99564 135.2
[M+HCOO]- 306.99658 154.7
[M+CH3COO]- 321.01223 194.0
[M+Na-2H]- 282.97305 148.5
[M]+ 261.99783 138.4
[M]- 261.99893 138.4
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