CID 10869779

2-bromo-5-(trifluoromethyl)benzoic acid methyl ester

Structural Information

Molecular Formula
C9H6BrF3O2
SMILES
COC(=O)C1=C(C=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-4H,1H3
InChIKey
ISBKZHUQXJKCKP-UHFFFAOYSA-N
Compound name
methyl 2-bromo-5-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

281.95032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.95760 151.5
[M+Na]+ 304.93954 164.3
[M-H]- 280.94304 154.6
[M+NH4]+ 299.98414 171.4
[M+K]+ 320.91348 153.3
[M+H-H2O]+ 264.94758 149.6
[M+HCOO]- 326.94852 168.5
[M+CH3COO]- 340.96417 194.6
[M+Na-2H]- 302.92499 156.5
[M]+ 281.94977 167.9
[M]- 281.95087 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe