CID 3044303

56998-66-4

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]+ 205.02226 141.4
[M+Na]+ 227.00420 154.2
[M-H]- 203.00770 142.0
[M+NH4]+ 222.04880 161.5
[M+K]+ 242.97814 143.5
[M+H-H2O]+ 187.01224 137.2
[M+HCOO]- 249.01318 155.5
[M+CH3COO]- 263.02883 189.2
[M+Na-2H]- 224.98965 148.1
[M]+ 204.01443 152.7
[M]- 204.01553 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.