CID 22608612

4-aminopent-2-ynoic acid

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC(C#CC(=O)O)N
InChI
InChI=1S/C5H7NO2/c1-4(6)2-3-5(7)8/h4H,6H2,1H3,(H,7,8)
InChIKey
HWWDZOTZBIUNGW-UHFFFAOYSA-N
Compound name
4-aminopent-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

113.047676 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 125.2
[M+Na]+ 136.036894 133.8
[M-H]- 112.040400 123.5
[M+NH4]+ 131.081499 144.3
[M+K]+ 152.010834 132.8
[M+H-H2O]+ 96.044936 114.8
[M+HCOO]- 158.045877 141.4
[M+CH3COO]- 172.061527 176.9
[M+Na-2H]- 134.022342 128.1
[M]+ 113.04712742 117.4
[M]- 113.04822458 117.4
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