CID 86602287

1-(4-ethynylphenyl)cyclopropane-1-carbonitrile

Structural Information

Molecular Formula
C12H9N
SMILES
C#CC1=CC=C(C=C1)C2(CC2)C#N
InChI
InChI=1S/C12H9N/c1-2-10-3-5-11(6-4-10)12(9-13)7-8-12/h1,3-6H,7-8H2
InChIKey
DGZLGQYAEAJTNI-UHFFFAOYSA-N
Compound name
1-(4-ethynylphenyl)cyclopropane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

167.0735 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.08078 145.4
[M+Na]+ 190.06272 164.5
[M-H]- 166.06622 154.0
[M+NH4]+ 185.10732 160.0
[M+K]+ 206.03666 154.2
[M+H-H2O]+ 150.07076 135.8
[M+HCOO]- 212.07170 160.1
[M+CH3COO]- 226.08735 156.7
[M+Na-2H]- 188.04817 151.8
[M]+ 167.07295 141.8
[M]- 167.07405 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

patents stripe