CID 82623674

3-(2-bromo-4-methoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C10H11BrO3
SMILES
COC1=CC(=C(C=C1)CCC(=O)O)Br
InChI
InChI=1S/C10H11BrO3/c1-14-8-4-2-7(9(11)6-8)3-5-10(12)13/h2,4,6H,3,5H2,1H3,(H,12,13)
InChIKey
ZCBBLKLYHOYPKB-UHFFFAOYSA-N
Compound name
3-(2-bromo-4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.98917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.996446 146.9
[M+Na]+ 280.978388 158.0
[M-H]- 256.981894 152.1
[M+NH4]+ 276.022993 166.9
[M+K]+ 296.952328 147.3
[M+H-H2O]+ 240.986430 146.9
[M+HCOO]- 302.987371 166.9
[M+CH3COO]- 317.003021 190.1
[M+Na-2H]- 278.963836 152.4
[M]+ 257.98862142 167.3
[M]- 257.98971858 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.