CID 10877471

3-bromo-2,2-dimethylpropanal

Structural Information

Molecular Formula
C5H9BrO
SMILES
CC(C)(CBr)C=O
InChI
InChI=1S/C5H9BrO/c1-5(2,3-6)4-7/h4H,3H2,1-2H3
InChIKey
GVWHYUOSZCHDOR-UHFFFAOYSA-N
Compound name
3-bromo-2,2-dimethylpropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

163.98367 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.990946 126.9
[M+Na]+ 186.972888 138.8
[M-H]- 162.976394 130.4
[M+NH4]+ 182.017493 151.3
[M+K]+ 202.946828 129.2
[M+H-H2O]+ 146.980930 128.6
[M+HCOO]- 208.981871 147.5
[M+CH3COO]- 222.997521 176.6
[M+Na-2H]- 184.958336 136.1
[M]+ 163.98312142 146.4
[M]- 163.98421858 146.4
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