CID 9920537

1438-13-7

Structural Information

Molecular Formula
C6H13BrO
SMILES
CC(C)(C)C(CBr)O
InChI
InChI=1S/C6H13BrO/c1-6(2,3)5(8)4-7/h5,8H,4H2,1-3H3
InChIKey
IMYDQBZCRDQYSV-UHFFFAOYSA-N
Compound name
1-bromo-3,3-dimethylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

180.01498 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.022256 135.1
[M+Na]+ 203.004198 145.7
[M-H]- 179.007704 137.2
[M+NH4]+ 198.048803 158.3
[M+K]+ 218.978138 135.8
[M+H-H2O]+ 163.012240 136.7
[M+HCOO]- 225.013181 152.7
[M+CH3COO]- 239.028831 177.9
[M+Na-2H]- 200.989646 141.9
[M]+ 180.01443142 153.0
[M]- 180.01552858 153.0
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