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

2602
Patents

179.97859 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 130.7
[M+Na]+ 202.96781 141.3
[M-H]- 178.97131 132.5
[M+NH4]+ 198.01241 153.5
[M+K]+ 218.94175 131.2
[M+H-H2O]+ 162.97585 131.6
[M+HCOO]- 224.97679 150.5
[M+CH3COO]- 238.99244 176.4
[M+Na-2H]- 200.95326 137.5
[M]+ 179.97804 149.5
[M]- 179.97914 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