CID 6655

2-bromobutanoic acid

Structural Information

Molecular Formula
C4H7BrO2
SMILES
CCC(C(=O)O)Br
InChI
InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKey
YAQLSKVCTLCIIE-UHFFFAOYSA-N
Compound name
2-bromobutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

7090
Patents

165.96294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.970216 126.6
[M+Na]+ 188.952158 137.4
[M-H]- 164.955664 128.7
[M+NH4]+ 183.996763 149.8
[M+K]+ 204.926098 128.0
[M+H-H2O]+ 148.960200 127.7
[M+HCOO]- 210.961141 145.7
[M+CH3COO]- 224.976791 174.4
[M+Na-2H]- 186.937606 132.7
[M]+ 165.96239142 144.4
[M]- 165.96348858 144.4
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