CID 22685184

3-(5-bromo-2-methoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C10H11BrO3
SMILES
COC1=C(C=C(C=C1)Br)CCC(=O)O
InChI
InChI=1S/C10H11BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKey
RCLIOLQUIYTUPY-UHFFFAOYSA-N
Compound name
3-(5-bromo-2-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

257.98917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99645 146.9
[M+Na]+ 280.97839 158.0
[M-H]- 256.98189 152.1
[M+NH4]+ 276.02299 166.9
[M+K]+ 296.95233 147.3
[M+H-H2O]+ 240.98643 146.9
[M+HCOO]- 302.98737 166.9
[M+CH3COO]- 317.00302 190.1
[M+Na-2H]- 278.96384 152.4
[M]+ 257.98862 167.3
[M]- 257.98972 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

patents stripe