CID 117331

5-chloro-3-ethylpent-1-en-4-yn-3-ol

Structural Information

Molecular Formula
C7H9ClO
SMILES
CCC(C=C)(C#CCl)O
InChI
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h3,9H,1,4H2,2H3
InChIKey
FBIVTBYHXAWRQD-UHFFFAOYSA-N
Compound name
5-chloro-3-ethylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

144.0342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.041476 130.7
[M+Na]+ 167.023418 141.3
[M-H]- 143.026924 129.6
[M+NH4]+ 162.068023 150.4
[M+K]+ 182.997358 136.9
[M+H-H2O]+ 127.031460 122.2
[M+HCOO]- 189.032401 142.4
[M+CH3COO]- 203.048051 179.7
[M+Na-2H]- 165.008866 136.2
[M]+ 144.03365142 126.5
[M]- 144.03474858 126.5
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