CID 134645872

Methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate

Structural Information

Molecular Formula
C10H5BrF3NO2
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)C(F)(F)F)C#N
InChI
InChI=1S/C10H5BrF3NO2/c1-17-9(16)6-2-5(11)3-8(7(6)4-15)10(12,13)14/h2-3H,1H3
InChIKey
CIBUNEJZNOODFE-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-cyano-3-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.9456 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.95288 152.7
[M+Na]+ 329.93482 167.1
[M-H]- 305.93832 154.4
[M+NH4]+ 324.97942 169.7
[M+K]+ 345.90876 155.8
[M+H-H2O]+ 289.94286 144.0
[M+HCOO]- 351.94380 168.8
[M+CH3COO]- 365.95945 209.6
[M+Na-2H]- 327.92027 156.5
[M]+ 306.94505 163.0
[M]- 306.94615 163.0
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.