CID 86657482

2-amino-6-ethynylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

142.0531 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.06038 146.9
[M+Na]+ 165.04232 157.7
[M-H]- 141.04582 149.8
[M+NH4]+ 160.08692 160.8
[M+K]+ 181.01626 153.4
[M+H-H2O]+ 125.05036 132.8
[M+HCOO]- 187.05130 159.0
[M+CH3COO]- 201.06695 208.7
[M+Na-2H]- 163.02777 149.1
[M]+ 142.05255 137.4
[M]- 142.05365 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