CID 137935922

2253631-16-0

Structural Information

Molecular Formula
C10H7BrF4O2
SMILES
COC(=O)C(C1=CC(=C(C=C1)F)C(F)(F)F)Br
InChI
InChI=1S/C10H7BrF4O2/c1-17-9(16)8(11)5-2-3-7(12)6(4-5)10(13,14)15/h2-4,8H,1H3
InChIKey
CDAHFYZHVAMYRU-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.95654 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.96382 160.3
[M+Na]+ 336.94576 172.4
[M-H]- 312.94926 161.9
[M+NH4]+ 331.99036 178.7
[M+K]+ 352.91970 161.1
[M+H-H2O]+ 296.95380 157.2
[M+HCOO]- 358.95474 175.0
[M+CH3COO]- 372.97039 200.8
[M+Na-2H]- 334.93121 162.9
[M]+ 313.95599 175.1
[M]- 313.95709 175.1
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

No patent data available for this compound.