CID 165970797

1-(2-ethynylphenyl)cyclopropane-1-carbonitrile

Structural Information

Molecular Formula
C12H9N
SMILES
C#CC1=CC=CC=C1C2(CC2)C#N
InChI
InChI=1S/C12H9N/c1-2-10-5-3-4-6-11(10)12(9-13)7-8-12/h1,3-6H,7-8H2
InChIKey
GJRORSCKGYJPIX-UHFFFAOYSA-N
Compound name
1-(2-ethynylphenyl)cyclopropane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.0735 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.080776 145.4
[M+Na]+ 190.062718 164.5
[M-H]- 166.066224 154.0
[M+NH4]+ 185.107323 160.0
[M+K]+ 206.036658 154.2
[M+H-H2O]+ 150.070760 135.8
[M+HCOO]- 212.071701 160.1
[M+CH3COO]- 226.087351 156.7
[M+Na-2H]- 188.048166 151.8
[M]+ 167.07295142 141.8
[M]- 167.07404858 141.8
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.