CID 4094424

5-bromo-2-propoxybenzoic acid

Structural Information

Molecular Formula
C10H11BrO3
SMILES
CCCOC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C10H11BrO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKey
XIKNXSROQAGMTA-UHFFFAOYSA-N
Compound name
5-bromo-2-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

257.98917 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99645 146.7
[M+Na]+ 280.97839 149.5
[M+NH4]+ 276.02299 150.6
[M+K]+ 296.95233 150.2
[M-H]- 256.98189 146.3
[M+Na-2H]- 278.96384 149.1
[M]+ 257.98862 145.7
[M]- 257.98972 145.7
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