CID 7303368

3-bromo-4-ethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

227.97859 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.9
[M+Na]+ 250.96781 142.3
[M+NH4]+ 246.01241 143.5
[M+K]+ 266.94175 142.7
[M-H]- 226.97131 138.9
[M+Na-2H]- 248.95326 142.0
[M]+ 227.97804 138.1
[M]- 227.97914 138.1
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