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]+ 179.060376 167.6
[M+Na]+ 201.042318 175.7
[M-H]- 177.045824 171.1
[M+NH4]+ 196.086923 175.5
[M+K]+ 217.016258 171.1
[M+H-H2O]+ 161.050360 154.9
[M+HCOO]- 223.051301 172.4
[M+CH3COO]- 237.066951 230.9
[M+Na-2H]- 199.027766 166.3
[M]+ 178.05255142 159.1
[M]- 178.05364858 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.