CID 142681

2-bromo-4-methylpentanoic acid

Structural Information

Molecular Formula
C6H11BrO2
SMILES
CC(C)CC(C(=O)O)Br
InChI
InChI=1S/C6H11BrO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)
InChIKey
NNFDHJQLIFECSR-UHFFFAOYSA-N
Compound name
2-bromo-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

511
Patents

193.99425 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.00153 133.1
[M+Na]+ 216.98347 133.3
[M+NH4]+ 212.02807 136.7
[M+K]+ 232.95741 135.8
[M-H]- 192.98697 130.3
[M+Na-2H]- 214.96892 132.9
[M]+ 193.99370 130.8
[M]- 193.99480 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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