CID 15570370

4-bromopentanoic acid

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(CCC(=O)O)Br
InChI
InChI=1S/C5H9BrO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKey
XILQGXZARXHSEI-UHFFFAOYSA-N
Compound name
4-bromopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
Patents

179.97859 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.985866 131.3
[M+Na]+ 202.967808 141.7
[M-H]- 178.971314 133.2
[M+NH4]+ 198.012413 154.0
[M+K]+ 218.941748 132.0
[M+H-H2O]+ 162.975850 132.2
[M+HCOO]- 224.976791 150.1
[M+CH3COO]- 238.992441 177.2
[M+Na-2H]- 200.953256 136.9
[M]+ 179.97804142 149.4
[M]- 179.97913858 149.4
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