CID 53217019

3-bromo-5-ethoxybenzoic acid

Structural Information

Molecular Formula
C9H9BrO3
SMILES
CCOC1=CC(=CC(=C1)C(=O)O)Br
InChI
InChI=1S/C9H9BrO3/c1-2-13-8-4-6(9(11)12)3-7(10)5-8/h3-5H,2H2,1H3,(H,11,12)
InChIKey
DMIGIIGQWXKUKM-UHFFFAOYSA-N
Compound name
3-bromo-5-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

243.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 142.2
[M+Na]+ 266.96273 153.8
[M-H]- 242.96623 147.6
[M+NH4]+ 262.00733 162.8
[M+K]+ 282.93667 143.3
[M+H-H2O]+ 226.97077 142.4
[M+HCOO]- 288.97171 162.5
[M+CH3COO]- 302.98736 187.3
[M+Na-2H]- 264.94818 148.3
[M]+ 243.97296 162.3
[M]- 243.97406 162.3
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