CID 53441393

1-[4-(4-chloro-but-2-ynyloxy)-phenyl]-ethanone

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]+ 223.05203 146.8
[M+Na]+ 245.03397 157.9
[M-H]- 221.03747 149.0
[M+NH4]+ 240.07857 164.2
[M+K]+ 261.00791 152.0
[M+H-H2O]+ 205.04201 136.0
[M+HCOO]- 267.04295 160.5
[M+CH3COO]- 281.05860 193.9
[M+Na-2H]- 243.01942 150.4
[M]+ 222.04420 145.2
[M]- 222.04530 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.