CID 3038601

2-butyn-1-one, 4-chloro-1-phenyl-

Structural Information

Molecular Formula
C10H7ClO
SMILES
C1=CC=C(C=C1)C(=O)C#CCCl
InChI
InChI=1S/C10H7ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKey
QQEVUVHYGUKSPA-UHFFFAOYSA-N
Compound name
4-chloro-1-phenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.01854 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02582 137.3
[M+Na]+ 201.00776 148.4
[M-H]- 177.01126 139.5
[M+NH4]+ 196.05236 156.1
[M+K]+ 216.98170 142.3
[M+H-H2O]+ 161.01580 126.8
[M+HCOO]- 223.01674 151.4
[M+CH3COO]- 237.03239 185.8
[M+Na-2H]- 198.99321 142.4
[M]+ 178.01799 133.4
[M]- 178.01909 133.4
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.