CID 3062642

1-penten-4-yn-3-ol, 5-bromo-3-ethyl-

Structural Information

Molecular Formula
C7H9BrO
SMILES
CCC(C=C)(C#CBr)O
InChI
InChI=1S/C7H9BrO/c1-3-7(9,4-2)5-6-8/h3,9H,1,4H2,2H3
InChIKey
GTXKNOXILCALIO-UHFFFAOYSA-N
Compound name
5-bromo-3-ethylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.98367 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.99095 133.2
[M+Na]+ 210.97289 146.2
[M-H]- 186.97639 133.5
[M+NH4]+ 206.01749 153.6
[M+K]+ 226.94683 134.8
[M+H-H2O]+ 170.98093 128.7
[M+HCOO]- 232.98187 149.0
[M+CH3COO]- 246.99752 186.0
[M+Na-2H]- 208.95834 140.0
[M]+ 187.98312 144.2
[M]- 187.98422 144.2
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