CID 20827

3-bromo-1,2-propanediol

Structural Information

Molecular Formula
C3H7BrO2
SMILES
C(C(CBr)O)O
InChI
InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
InChIKey
SIBFQOUHOCRXDL-UHFFFAOYSA-N
Compound name
3-bromopropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

2472
Patents

153.96294 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.97022 124.4
[M+Na]+ 176.95216 135.0
[M-H]- 152.95566 125.1
[M+NH4]+ 171.99676 147.5
[M+K]+ 192.92610 125.1
[M+H-H2O]+ 136.96020 125.6
[M+HCOO]- 198.96114 143.1
[M+CH3COO]- 212.97679 169.1
[M+Na-2H]- 174.93761 131.6
[M]+ 153.96239 141.3
[M]- 153.96349 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe