CID 53441393

1284229-49-7

Structural Information

Molecular Formula
C12H11ClO2
SMILES
CC(=O)C1=CC=C(C=C1)OCC#CCCl
InChI
InChI=1S/C12H11ClO2/c1-10(14)11-4-6-12(7-5-11)15-9-3-2-8-13/h4-7H,8-9H2,1H3
InChIKey
SHYFTRIVFDLORP-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorobut-2-ynoxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.04475 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.052026 146.8
[M+Na]+ 245.033968 157.9
[M-H]- 221.037474 149.0
[M+NH4]+ 240.078573 164.2
[M+K]+ 261.007908 152.0
[M+H-H2O]+ 205.042010 136.0
[M+HCOO]- 267.042951 160.5
[M+CH3COO]- 281.058601 193.9
[M+Na-2H]- 243.019416 150.4
[M]+ 222.04420142 145.2
[M]- 222.04529858 145.2
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

No patent data available for this compound.