CID 21966273

Refchem:933326

Structural Information

Molecular Formula
C5H9Br3O
SMILES
CC(C)(CBr)C(O)(Br)Br
InChI
InChI=1S/C5H9Br3O/c1-4(2,3-6)5(7,8)9/h9H,3H2,1-2H3
InChIKey
HFRIZVDRQKQDRM-UHFFFAOYSA-N
Compound name
1,1,3-tribromo-2,2-dimethylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

833
Patents

321.82034 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.82762 146.9
[M+Na]+ 344.80956 154.9
[M-H]- 320.81306 149.9
[M+NH4]+ 339.85416 162.2
[M+K]+ 360.78350 138.7
[M+H-H2O]+ 304.81760 161.6
[M+HCOO]- 366.81854 154.5
[M+CH3COO]- 380.83419 215.5
[M+Na-2H]- 342.79501 152.4
[M]+ 321.81979 186.5
[M]- 321.82089 186.5
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