CID 113923

63834-56-0

Structural Information

Molecular Formula
C6H11BrO3
SMILES
C=CC(OCC(CO)O)Br
InChI
InChI=1S/C6H11BrO3/c1-2-6(7)10-4-5(9)3-8/h2,5-6,8-9H,1,3-4H2
InChIKey
WHTRVMDSXBPLMD-UHFFFAOYSA-N
Compound name
3-(1-bromoprop-2-enoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.98917 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.996446 139.5
[M+Na]+ 232.978388 148.8
[M-H]- 208.981894 139.6
[M+NH4]+ 228.022993 160.2
[M+K]+ 248.952328 138.4
[M+H-H2O]+ 192.986430 139.9
[M+HCOO]- 254.987371 156.6
[M+CH3COO]- 269.003021 179.4
[M+Na-2H]- 230.963836 143.8
[M]+ 209.98862142 157.4
[M]- 209.98971858 157.4
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

No patent data available for this compound.