CID 1681

78168-74-8

Structural Information

Molecular Formula
C9H9N
SMILES
C1=CC=C(C=C1)C#CCN
InChI
InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,8,10H2
InChIKey
DEHHYUARFKIUDI-UHFFFAOYSA-N
Compound name
3-phenylprop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

852
Patents

131.0735 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.080776 130.4
[M+Na]+ 154.062718 140.0
[M-H]- 130.066224 132.0
[M+NH4]+ 149.107323 149.5
[M+K]+ 170.036658 135.6
[M+H-H2O]+ 114.070760 118.9
[M+HCOO]- 176.071701 149.5
[M+CH3COO]- 190.087351 181.5
[M+Na-2H]- 152.048166 136.6
[M]+ 131.07295142 122.6
[M]- 131.07404858 122.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe