CID 2775328

175203-81-3

Structural Information

Molecular Formula
C11H10BrF3O3
SMILES
COC(=O)C(CC1=CC=C(C=C1)OC(F)(F)F)Br
InChI
InChI=1S/C11H10BrF3O3/c1-17-10(16)9(12)6-7-2-4-8(5-3-7)18-11(13,14)15/h2-5,9H,6H2,1H3
InChIKey
DGQGOJSRNVNZMF-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-[4-(trifluoromethoxy)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.97653 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.98381 164.6
[M+Na]+ 348.96575 175.3
[M-H]- 324.96925 166.9
[M+NH4]+ 344.01035 182.3
[M+K]+ 364.93969 164.7
[M+H-H2O]+ 308.97379 161.8
[M+HCOO]- 370.97473 180.2
[M+CH3COO]- 384.99038 201.7
[M+Na-2H]- 346.95120 168.0
[M]+ 325.97598 182.0
[M]- 325.97708 182.0
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

No patent data available for this compound.