CID 46311086

Methyl 3-bromo-2-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe