CID 14928877

Methyl 4-bromo-2,2-dimethylbutanoate

Structural Information

Molecular Formula
C7H13BrO2
SMILES
CC(C)(CCBr)C(=O)OC
InChI
InChI=1S/C7H13BrO2/c1-7(2,4-5-8)6(9)10-3/h4-5H2,1-3H3
InChIKey
LSEMRAPWMAYTFA-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2,2-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

208.00989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.01717 139.4
[M+Na]+ 230.99911 150.3
[M-H]- 207.00261 142.6
[M+NH4]+ 226.04371 162.1
[M+K]+ 246.97305 140.9
[M+H-H2O]+ 191.00715 140.5
[M+HCOO]- 253.00809 158.6
[M+CH3COO]- 267.02374 184.2
[M+Na-2H]- 228.98456 146.3
[M]+ 208.00934 160.2
[M]- 208.01044 160.2
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