CID 202775

4-chloro-2-butyn-1-ol

Structural Information

Molecular Formula
C4H5ClO
SMILES
C(C#CCCl)O
InChI
InChI=1S/C4H5ClO/c5-3-1-2-4-6/h6H,3-4H2
InChIKey
RPUJAOFSZSEVPC-UHFFFAOYSA-N
Compound name
4-chlorobut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

639
Patents

104.00289 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.01017 115.3
[M+Na]+ 126.99211 126.5
[M-H]- 102.99561 114.4
[M+NH4]+ 122.03671 136.6
[M+K]+ 142.96605 123.1
[M+H-H2O]+ 87.000150 106.9
[M+HCOO]- 149.00109 129.3
[M+CH3COO]- 163.01674 171.7
[M+Na-2H]- 124.97756 122.3
[M]+ 104.00234 111.2
[M]- 104.00344 111.2
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