CID 50998783

2-amino-5-ethynylbenzonitrile

Structural Information

Molecular Formula
C9H6N2
SMILES
C#CC1=CC(=C(C=C1)N)C#N
InChI
InChI=1S/C9H6N2/c1-2-7-3-4-9(11)8(5-7)6-10/h1,3-5H,11H2
InChIKey
MSZDFKPRIVFKTA-UHFFFAOYSA-N
Compound name
2-amino-5-ethynylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

142.0531 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.060376 146.9
[M+Na]+ 165.042318 157.7
[M-H]- 141.045824 149.8
[M+NH4]+ 160.086923 160.8
[M+K]+ 181.016258 153.4
[M+H-H2O]+ 125.050360 132.8
[M+HCOO]- 187.051301 159.0
[M+CH3COO]- 201.066951 208.7
[M+Na-2H]- 163.027766 149.1
[M]+ 142.05255142 137.4
[M]- 142.05364858 137.4
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