CID 3044303

1-pentyn-3-ol, 1-bromo-3,4,4-trimethyl-

Structural Information

Molecular Formula
C8H13BrO
SMILES
CC(C)(C)C(C)(C#CBr)O
InChI
InChI=1S/C8H13BrO/c1-7(2,3)8(4,10)5-6-9/h10H,1-4H3
InChIKey
OHBXLCZEPNYEIS-UHFFFAOYSA-N
Compound name
1-bromo-3,4,4-trimethylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.01498 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.022256 141.4
[M+Na]+ 227.004198 154.2
[M-H]- 203.007704 142.0
[M+NH4]+ 222.048803 161.5
[M+K]+ 242.978138 143.5
[M+H-H2O]+ 187.012240 137.2
[M+HCOO]- 249.013181 155.5
[M+CH3COO]- 263.028831 189.2
[M+Na-2H]- 224.989646 148.1
[M]+ 204.01443142 152.7
[M]- 204.01552858 152.7
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

No patent data available for this compound.