CID 129921484

98994-30-0

Structural Information

Molecular Formula
C10H7ClO
SMILES
C#CC1=CC=C(C=C1)C(=O)CCl
InChI
InChI=1S/C10H7ClO/c1-2-8-3-5-9(6-4-8)10(12)7-11/h1,3-6H,7H2
InChIKey
MANAVHGZJUXPRF-UHFFFAOYSA-N
Compound name
2-chloro-1-(4-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 135.8
[M+Na]+ 201.00776 147.5
[M-H]- 177.01126 138.2
[M+NH4]+ 196.05236 154.7
[M+K]+ 216.98170 141.5
[M+H-H2O]+ 161.01580 125.5
[M+HCOO]- 223.01674 149.8
[M+CH3COO]- 237.03239 188.0
[M+Na-2H]- 198.99321 140.3
[M]+ 178.01799 132.4
[M]- 178.01909 132.4
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.