CID 548275

8-bromooctanoic acid

Structural Information

Molecular Formula
C8H15BrO2
SMILES
C(CCCC(=O)O)CCCBr
InChI
InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
InChIKey
BKJFDZSBZWHRNH-UHFFFAOYSA-N
Compound name
8-bromooctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

2513
Patents

222.02554 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032816 144.6
[M+Na]+ 245.014758 154.0
[M-H]- 221.018264 145.8
[M+NH4]+ 240.059363 165.7
[M+K]+ 260.988698 143.1
[M+H-H2O]+ 205.022800 144.8
[M+HCOO]- 267.023741 163.4
[M+CH3COO]- 281.039391 184.8
[M+Na-2H]- 243.000206 149.7
[M]+ 222.02499142 164.4
[M]- 222.02608858 164.4
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