CID 10891333

Methyl 4-bromo-3-(trifluoromethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

281.95032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.957596 151.5
[M+Na]+ 304.939538 164.3
[M-H]- 280.943044 154.6
[M+NH4]+ 299.984143 171.4
[M+K]+ 320.913478 153.3
[M+H-H2O]+ 264.947580 149.6
[M+HCOO]- 326.948521 168.5
[M+CH3COO]- 340.964171 194.6
[M+Na-2H]- 302.924986 156.5
[M]+ 281.94977142 167.9
[M]- 281.95086858 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