CID 13050502

Methyl 5-bromo-2,2-dimethylpentanoate

Structural Information

Molecular Formula
C8H15BrO2
SMILES
CC(C)(CCCBr)C(=O)OC
InChI
InChI=1S/C8H15BrO2/c1-8(2,5-4-6-9)7(10)11-3/h4-6H2,1-3H3
InChIKey
OLYOMMYVUVXSJR-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2,2-dimethylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

222.02554 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03282 144.1
[M+Na]+ 245.01476 154.6
[M-H]- 221.01826 147.1
[M+NH4]+ 240.05936 166.3
[M+K]+ 260.98870 145.0
[M+H-H2O]+ 205.02280 145.0
[M+HCOO]- 267.02374 163.0
[M+CH3COO]- 281.03939 187.0
[M+Na-2H]- 243.00021 150.5
[M]+ 222.02499 165.3
[M]- 222.02609 165.3
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