CID 641001

Pent-4-yn-1-amine

Structural Information

Molecular Formula
C5H9N
SMILES
C#CCCCN
InChI
InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2
InChIKey
LMDDPGHBJXJGAC-UHFFFAOYSA-N
Compound name
pent-4-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

587
Patents

83.0735 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.080776 115.7
[M+Na]+ 106.062718 124.9
[M-H]- 82.066224 115.2
[M+NH4]+ 101.107323 136.7
[M+K]+ 122.036658 123.5
[M+H-H2O]+ 66.070760 105.5
[M+HCOO]- 128.071701 134.6
[M+CH3COO]- 142.087351 176.3
[M+Na-2H]- 104.048166 122.0
[M]+ 83.07295142 109.2
[M]- 83.07404858 109.2
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