CID 20292026

4-bromo-3,3-dimethylbutan-1-ol

Structural Information

Molecular Formula
C6H13BrO
SMILES
CC(C)(CCO)CBr
InChI
InChI=1S/C6H13BrO/c1-6(2,5-7)3-4-8/h8H,3-5H2,1-2H3
InChIKey
HSAPDUNTYHLOMC-UHFFFAOYSA-N
Compound name
4-bromo-3,3-dimethylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.01498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.022256 134.7
[M+Na]+ 203.004198 145.5
[M-H]- 179.007704 136.6
[M+NH4]+ 198.048803 157.9
[M+K]+ 218.978138 135.2
[M+H-H2O]+ 163.012240 136.2
[M+HCOO]- 225.013181 153.3
[M+CH3COO]- 239.028831 177.8
[M+Na-2H]- 200.989646 142.7
[M]+ 180.01443142 153.3
[M]- 180.01552858 153.3
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

patents stripe