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

1
Patents

180.01498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02226 134.7
[M+Na]+ 203.00420 145.5
[M-H]- 179.00770 136.6
[M+NH4]+ 198.04880 157.9
[M+K]+ 218.97814 135.2
[M+H-H2O]+ 163.01224 136.2
[M+HCOO]- 225.01318 153.3
[M+CH3COO]- 239.02883 177.8
[M+Na-2H]- 200.98965 142.7
[M]+ 180.01443 153.3
[M]- 180.01553 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