CID 2398406

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

Structural Information

Molecular Formula
C10H11BrO4
SMILES
CCOC1=C(C(=CC(=C1)C(=O)O)Br)OC
InChI
InChI=1S/C10H11BrO4/c1-3-15-8-5-6(10(12)13)4-7(11)9(8)14-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKey
XMSFRLWXACSEEG-UHFFFAOYSA-N
Compound name
3-bromo-5-ethoxy-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

273.98407 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.991346 148.4
[M+Na]+ 296.973288 160.2
[M-H]- 272.976794 153.8
[M+NH4]+ 292.017893 168.0
[M+K]+ 312.947228 150.0
[M+H-H2O]+ 256.981330 148.2
[M+HCOO]- 318.982271 168.5
[M+CH3COO]- 332.997921 193.2
[M+Na-2H]- 294.958736 153.3
[M]+ 273.98352142 170.5
[M]- 273.98461858 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