CID 16368

5-bromovaleric acid

Structural Information

Molecular Formula
C5H9BrO2
SMILES
C(CCBr)CC(=O)O
InChI
InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey
WNXNUPJZWYOKMW-UHFFFAOYSA-N
Compound name
5-bromopentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

3170
Patents

179.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 130.7
[M+Na]+ 202.967808 141.3
[M-H]- 178.971314 132.5
[M+NH4]+ 198.012413 153.5
[M+K]+ 218.941748 131.2
[M+H-H2O]+ 162.975850 131.6
[M+HCOO]- 224.976791 150.5
[M+CH3COO]- 238.992441 176.4
[M+Na-2H]- 200.953256 137.5
[M]+ 179.97804142 149.5
[M]- 179.97913858 149.5
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