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
1
Annotation Hits

0
References

12
Patents

195.97351 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98079 132.4
[M+Na]+ 218.96273 143.2
[M-H]- 194.96623 135.6
[M+NH4]+ 214.00733 155.2
[M+K]+ 234.93667 134.9
[M+H-H2O]+ 178.97077 133.0
[M+HCOO]- 240.97171 152.9
[M+CH3COO]- 254.98736 181.6
[M+Na-2H]- 216.94818 138.7
[M]+ 195.97296 153.8
[M]- 195.97406 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