CID 2424211

3-bromo-4-ethoxy-5-methoxybenzoic acid

Structural Information

Molecular Formula
C10H11BrO4
SMILES
CCOC1=C(C=C(C=C1Br)C(=O)O)OC
InChI
InChI=1S/C10H11BrO4/c1-3-15-9-7(11)4-6(10(12)13)5-8(9)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
VDKJPBQKOGGPIJ-UHFFFAOYSA-N
Compound name
3-bromo-4-ethoxy-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

273.98407 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.99135 148.4
[M+Na]+ 296.97329 160.2
[M-H]- 272.97679 153.8
[M+NH4]+ 292.01789 168.0
[M+K]+ 312.94723 150.0
[M+H-H2O]+ 256.98133 148.2
[M+HCOO]- 318.98227 168.5
[M+CH3COO]- 332.99792 193.2
[M+Na-2H]- 294.95874 153.3
[M]+ 273.98352 170.5
[M]- 273.98462 170.5
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