CID 83694834

3-(3-chlorophenyl)prop-2-ynenitrile

Structural Information

Molecular Formula
C9H4ClN
SMILES
C1=CC(=CC(=C1)Cl)C#CC#N
InChI
InChI=1S/C9H4ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H
InChIKey
PTVRFXLWFOULPN-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)prop-2-ynenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.00322 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.01050 145.3
[M+Na]+ 183.99244 157.3
[M-H]- 159.99594 148.4
[M+NH4]+ 179.03704 159.7
[M+K]+ 199.96638 151.1
[M+H-H2O]+ 144.00048 132.0
[M+HCOO]- 206.00142 154.5
[M+CH3COO]- 220.01707 207.4
[M+Na-2H]- 181.97789 148.6
[M]+ 161.00267 138.1
[M]- 161.00377 138.1
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.