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
1
Annotation Hits

0
References

0
Patents

144.0342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04148 130.7
[M+Na]+ 167.02342 141.3
[M-H]- 143.02692 129.6
[M+NH4]+ 162.06802 150.4
[M+K]+ 182.99736 136.9
[M+H-H2O]+ 127.03146 122.2
[M+HCOO]- 189.03240 142.4
[M+CH3COO]- 203.04805 179.7
[M+Na-2H]- 165.00887 136.2
[M]+ 144.03365 126.5
[M]- 144.03475 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