CID 165772586

1-(2-chloro-5-ethynylphenyl)ethan-1-one

Structural Information

Molecular Formula
C10H7ClO
SMILES
CC(=O)C1=C(C=CC(=C1)C#C)Cl
InChI
InChI=1S/C10H7ClO/c1-3-8-4-5-10(11)9(6-8)7(2)12/h1,4-6H,2H3
InChIKey
PCELPPBISCIFSD-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-ethynylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.01854 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02582 131.6
[M+Na]+ 201.00776 145.8
[M+NH4]+ 196.05236 137.3
[M+K]+ 216.98170 136.0
[M-H]- 177.01126 126.1
[M+Na-2H]- 198.99321 136.2
[M]+ 178.01799 131.6
[M]- 178.01909 131.6
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

No patent data available for this compound.