CID 75355402

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
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

No literature data available for this compound.

Patent stripe

patents stripe