CID 26093

Brn 2575899

Structural Information

Molecular Formula
C12H6N2
SMILES
C1=CC=C(C=C1)C#CC=C(C#N)C#N
InChI
InChI=1S/C12H6N2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,8H
InChIKey
XSWQETQYZLSTJB-UHFFFAOYSA-N
Compound name
2-(3-phenylprop-2-ynylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.0531 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.06038 167.6
[M+Na]+ 201.04232 175.7
[M-H]- 177.04582 171.1
[M+NH4]+ 196.08692 175.5
[M+K]+ 217.01626 171.1
[M+H-H2O]+ 161.05036 154.9
[M+HCOO]- 223.05130 172.4
[M+CH3COO]- 237.06695 230.9
[M+Na-2H]- 199.02777 166.3
[M]+ 178.05255 159.1
[M]- 178.05365 159.1
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.