CID 75163

2-(bromomethyl)-2-methylpropane-1,3-diol

Structural Information

Molecular Formula
C5H11BrO2
SMILES
CC(CO)(CO)CBr
InChI
InChI=1S/C5H11BrO2/c1-5(2-6,3-7)4-8/h7-8H,2-4H2,1H3
InChIKey
CRXGGNZLPTXQHB-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-2-methylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

181.99425 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.00153 133.9
[M+Na]+ 204.98347 144.4
[M-H]- 180.98697 134.5
[M+NH4]+ 200.02807 156.1
[M+K]+ 220.95741 133.8
[M+H-H2O]+ 164.99151 135.3
[M+HCOO]- 226.99245 151.5
[M+CH3COO]- 241.00810 174.3
[M+Na-2H]- 202.96892 141.8
[M]+ 181.99370 151.6
[M]- 181.99480 151.6
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