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 134.7
[M+Na]+ 201.00776 147.3
[M-H]- 177.01126 137.6
[M+NH4]+ 196.05236 153.9
[M+K]+ 216.98170 141.5
[M+H-H2O]+ 161.01580 124.7
[M+HCOO]- 223.01674 148.8
[M+CH3COO]- 237.03239 189.0
[M+Na-2H]- 198.99321 138.8
[M]+ 178.01799 131.7
[M]- 178.01909 131.7
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.