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

4
Patents

222.02554 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 145.1
[M+Na]+ 245.01476 155.0
[M-H]- 221.01826 146.7
[M+NH4]+ 240.05936 166.5
[M+K]+ 260.98870 144.5
[M+H-H2O]+ 205.02280 146.0
[M+HCOO]- 267.02374 162.5
[M+CH3COO]- 281.03939 185.1
[M+Na-2H]- 243.00021 150.9
[M]+ 222.02499 164.5
[M]- 222.02609 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