CID 54396285

2-bromo-2-propylpentanoic acid

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CCCC(CCC)(C(=O)O)Br
InChI
InChI=1S/C8H15BrO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKey
VKEWQHFBEKFBLA-UHFFFAOYSA-N
Compound name
2-bromo-2-propylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

222.02554 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032816 145.1
[M+Na]+ 245.014758 155.0
[M-H]- 221.018264 146.7
[M+NH4]+ 240.059363 166.5
[M+K]+ 260.988698 144.5
[M+H-H2O]+ 205.022800 146.0
[M+HCOO]- 267.023741 162.5
[M+CH3COO]- 281.039391 185.1
[M+Na-2H]- 243.000206 150.9
[M]+ 222.02499142 164.5
[M]- 222.02608858 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe