CID 63893317

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

Structural Information

Molecular Formula
C10H8Cl2O
SMILES
C#CCC(C1=C(C=C(C=C1)Cl)Cl)O
InChI
InChI=1S/C10H8Cl2O/c1-2-3-10(13)8-5-4-7(11)6-9(8)12/h1,4-6,10,13H,3H2
InChIKey
UPFHANNVDILFKM-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

213.99522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00250 141.3
[M+Na]+ 236.98444 153.6
[M-H]- 212.98794 142.3
[M+NH4]+ 232.02904 159.0
[M+K]+ 252.95838 146.1
[M+H-H2O]+ 196.99248 132.4
[M+HCOO]- 258.99342 149.4
[M+CH3COO]- 273.00907 191.7
[M+Na-2H]- 234.96989 144.2
[M]+ 213.99467 138.2
[M]- 213.99577 138.2
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