CID 165941403

2-chloro-4-ethynylbenzonitrile

Structural Information

Molecular Formula
C9H4ClN
SMILES
C#CC1=CC(=C(C=C1)C#N)Cl
InChI
InChI=1S/C9H4ClN/c1-2-7-3-4-8(6-11)9(10)5-7/h1,3-5H
InChIKey
RHDJSOYNLYTZHK-UHFFFAOYSA-N
Compound name
2-chloro-4-ethynylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.00322 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.01050 144.4
[M+Na]+ 183.99244 156.9
[M-H]- 159.99594 147.8
[M+NH4]+ 179.03704 159.0
[M+K]+ 199.96638 150.9
[M+H-H2O]+ 144.00048 131.3
[M+HCOO]- 206.00142 153.7
[M+CH3COO]- 220.01707 208.5
[M+Na-2H]- 181.97789 147.3
[M]+ 161.00267 137.5
[M]- 161.00377 137.5
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.