CID 594362

1-(2-chloroethyl)-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H8ClF3
SMILES
C1=CC=C(C(=C1)CCCl)C(F)(F)F
InChI
InChI=1S/C9H8ClF3/c10-6-5-7-3-1-2-4-8(7)9(11,12)13/h1-4H,5-6H2
InChIKey
YCNNNSKOYTXTQL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

208.02666 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.033936 136.8
[M+Na]+ 231.015878 146.7
[M-H]- 207.019384 136.6
[M+NH4]+ 226.060483 156.9
[M+K]+ 246.989818 141.8
[M+H-H2O]+ 191.023920 129.9
[M+HCOO]- 253.024861 152.1
[M+CH3COO]- 267.040511 184.4
[M+Na-2H]- 229.001326 142.8
[M]+ 208.02611142 135.0
[M]- 208.02720858 135.0
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