CID 101060

2-bromo-3,3-dimethoxypropanal

Structural Information

Molecular Formula
C5H9BrO3
SMILES
COC(C(C=O)Br)OC
InChI
InChI=1S/C5H9BrO3/c1-8-5(9-2)4(6)3-7/h3-5H,1-2H3
InChIKey
NSKAHUQUMMQTTA-UHFFFAOYSA-N
Compound name
2-bromo-3,3-dimethoxypropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

195.97351 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.980786 132.4
[M+Na]+ 218.962728 143.2
[M-H]- 194.966234 135.6
[M+NH4]+ 214.007333 155.2
[M+K]+ 234.936668 134.9
[M+H-H2O]+ 178.970770 133.0
[M+HCOO]- 240.971711 152.9
[M+CH3COO]- 254.987361 181.6
[M+Na-2H]- 216.948176 138.7
[M]+ 195.97296142 153.8
[M]- 195.97405858 153.8
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