CID 2064161

5-bromo-2-butoxybenzoic acid

Structural Information

Molecular Formula
C11H13BrO3
SMILES
CCCCOC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C11H13BrO3/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
RCXOVWCSSBXAIH-UHFFFAOYSA-N
Compound name
5-bromo-2-butoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.00482 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01210 151.6
[M+Na]+ 294.99404 162.3
[M-H]- 270.99754 156.5
[M+NH4]+ 290.03864 171.1
[M+K]+ 310.96798 151.3
[M+H-H2O]+ 255.00208 151.3
[M+HCOO]- 317.00302 171.2
[M+CH3COO]- 331.01867 192.9
[M+Na-2H]- 292.97949 156.5
[M]+ 272.00427 172.3
[M]- 272.00537 172.3
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