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

53
Patents

261.99838 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.005656 144.3
[M+Na]+ 284.987598 155.7
[M-H]- 260.991104 140.8
[M+NH4]+ 280.032203 162.3
[M+K]+ 300.961538 150.0
[M+H-H2O]+ 244.995640 135.2
[M+HCOO]- 306.996581 154.7
[M+CH3COO]- 321.012231 194.0
[M+Na-2H]- 282.973046 148.5
[M]+ 261.99783142 138.4
[M]- 261.99892858 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