CID 5281077

Ethchlorvynol

Structural Information

Molecular Formula
C7H9ClO
SMILES
CCC(/C=C/Cl)(C#C)O
InChI
InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
InChIKey
ZEHYJZXQEQOSON-AATRIKPKSA-N
Compound name
(E)-1-chloro-3-ethylpent-1-en-4-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

245
References

5402
Patents

144.0342 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe