CID 29277112

1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene

Structural Information

Molecular Formula
C9H8ClF3O
SMILES
C1=CC(=CC=C1CCl)OCC(F)(F)F
InChI
InChI=1S/C9H8ClF3O/c10-5-7-1-3-8(4-2-7)14-6-9(11,12)13/h1-4H,5-6H2
InChIKey
MQBQVVMPYACAOW-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(2,2,2-trifluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.02158 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.028856 140.0
[M+Na]+ 247.010798 149.9
[M-H]- 223.014304 139.9
[M+NH4]+ 242.055403 159.5
[M+K]+ 262.984738 145.5
[M+H-H2O]+ 207.018840 132.9
[M+HCOO]- 269.019781 155.6
[M+CH3COO]- 283.035431 186.3
[M+Na-2H]- 244.996246 146.1
[M]+ 224.02103142 139.7
[M]- 224.02212858 139.7
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