CID 23006413

3-(2,4-dichlorophenyl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C9H6Cl2O
SMILES
C1=CC(=C(C=C1Cl)Cl)C#CCO
InChI
InChI=1S/C9H6Cl2O/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,12H,5H2
InChIKey
JGWPOWBACBDELD-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

199.97957 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.986846 137.6
[M+Na]+ 222.968788 150.7
[M-H]- 198.972294 138.7
[M+NH4]+ 218.013393 156.0
[M+K]+ 238.942728 143.1
[M+H-H2O]+ 182.976830 128.8
[M+HCOO]- 244.977771 146.9
[M+CH3COO]- 258.993421 187.1
[M+Na-2H]- 220.954236 142.1
[M]+ 199.97902142 134.6
[M]- 199.98011858 134.6
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