CID 127000433

Ethyl 3-bromo-2-fluoro-6-methylbenzoate

Structural Information

Molecular Formula
C10H10BrFO2
SMILES
CCOC(=O)C1=C(C=CC(=C1F)Br)C
InChI
InChI=1S/C10H10BrFO2/c1-3-14-10(13)8-6(2)4-5-7(11)9(8)12/h4-5H,3H2,1-2H3
InChIKey
UKLFHCIHBMCEGB-UHFFFAOYSA-N
Compound name
ethyl 3-bromo-2-fluoro-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

259.98483 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.992106 146.3
[M+Na]+ 282.974048 159.1
[M-H]- 258.977554 152.0
[M+NH4]+ 278.018653 167.4
[M+K]+ 298.947988 148.4
[M+H-H2O]+ 242.982090 145.8
[M+HCOO]- 304.983031 166.6
[M+CH3COO]- 318.998681 193.6
[M+Na-2H]- 280.959496 151.1
[M]+ 259.98428142 166.4
[M]- 259.98537858 166.4
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