CID 11095044

105601-94-3

Structural Information

Molecular Formula
C4H9BrO2
SMILES
C(CO)[C@@H](CO)Br
InChI
InChI=1S/C4H9BrO2/c5-4(3-7)1-2-6/h4,6-7H,1-3H2/t4-/m0/s1
InChIKey
VRVPUPONZXUMBA-BYPYZUCNSA-N
Compound name
(2S)-2-bromobutane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

167.97859 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.98587 129.0
[M+Na]+ 190.96781 139.3
[M-H]- 166.97131 129.6
[M+NH4]+ 186.01241 151.6
[M+K]+ 206.94175 129.0
[M+H-H2O]+ 150.97585 130.1
[M+HCOO]- 212.97679 147.4
[M+CH3COO]- 226.99244 171.9
[M+Na-2H]- 188.95326 135.7
[M]+ 167.97804 146.2
[M]- 167.97914 146.2
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