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

125
Patents

208.00989 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.017166 139.4
[M+Na]+ 230.999108 150.3
[M-H]- 207.002614 142.6
[M+NH4]+ 226.043713 162.1
[M+K]+ 246.973048 140.9
[M+H-H2O]+ 191.007150 140.5
[M+HCOO]- 253.008091 158.6
[M+CH3COO]- 267.023741 184.2
[M+Na-2H]- 228.984556 146.3
[M]+ 208.00934142 160.2
[M]- 208.01043858 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