CID 146049962

4-bromo-1,1-diethoxypent-2-yne

Structural Information

Molecular Formula
C9H15BrO2
SMILES
CCOC(C#CC(C)Br)OCC
InChI
InChI=1S/C9H15BrO2/c1-4-11-9(12-5-2)7-6-8(3)10/h8-9H,4-5H2,1-3H3
InChIKey
AERBKEYVOLQHSG-UHFFFAOYSA-N
Compound name
4-bromo-1,1-diethoxypent-2-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.02554 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.032816 140.8
[M+Na]+ 257.014758 152.5
[M-H]- 233.018264 141.8
[M+NH4]+ 252.059363 160.2
[M+K]+ 272.988698 142.6
[M+H-H2O]+ 217.022800 135.1
[M+HCOO]- 279.023741 157.1
[M+CH3COO]- 293.039391 196.3
[M+Na-2H]- 255.000206 144.9
[M]+ 234.02499142 155.1
[M]- 234.02608858 155.1
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

No patent data available for this compound.