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

566
Patents

193.99425 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.001526 136.3
[M+Na]+ 216.983468 146.1
[M-H]- 192.986974 138.1
[M+NH4]+ 212.028073 158.4
[M+K]+ 232.957408 136.5
[M+H-H2O]+ 176.991510 137.1
[M+HCOO]- 238.992451 153.9
[M+CH3COO]- 253.008101 180.9
[M+Na-2H]- 214.968916 140.1
[M]+ 193.99370142 154.1
[M]- 193.99479858 154.1
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