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]+ 235.03282 140.8
[M+Na]+ 257.01476 152.5
[M-H]- 233.01826 141.8
[M+NH4]+ 252.05936 160.2
[M+K]+ 272.98870 142.6
[M+H-H2O]+ 217.02280 135.1
[M+HCOO]- 279.02374 157.1
[M+CH3COO]- 293.03939 196.3
[M+Na-2H]- 255.00021 144.9
[M]+ 234.02499 155.1
[M]- 234.02609 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.