CID 23090729

4-bromo-3-ethylbenzoic acid

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CCC1=C(C=CC(=C1)C(=O)O)Br
InChI
InChI=1S/C9H9BrO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12)
InChIKey
ACIPPYAWWAWDOL-UHFFFAOYSA-N
Compound name
4-bromo-3-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 139.6
[M+Na]+ 250.967808 151.3
[M-H]- 226.971314 145.0
[M+NH4]+ 246.012413 160.9
[M+K]+ 266.941748 140.3
[M+H-H2O]+ 210.975850 140.1
[M+HCOO]- 272.976791 159.7
[M+CH3COO]- 286.992441 185.3
[M+Na-2H]- 248.953256 145.6
[M]+ 227.97804142 158.4
[M]- 227.97913858 158.4
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