CID 364079

Nsc629718

Structural Information

Molecular Formula
C6H9NO3
SMILES
C#CCC(CO)(C(=O)O)N
InChI
InChI=1S/C6H9NO3/c1-2-3-6(7,4-8)5(9)10/h1,8H,3-4,7H2,(H,9,10)
InChIKey
CNOJJEOCVRNHNE-UHFFFAOYSA-N
Compound name
2-amino-2-(hydroxymethyl)pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

143.05824 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.06552 133.9
[M+Na]+ 166.04746 141.9
[M-H]- 142.05096 130.8
[M+NH4]+ 161.09206 151.1
[M+K]+ 182.02140 140.6
[M+H-H2O]+ 126.05550 123.8
[M+HCOO]- 188.05644 148.1
[M+CH3COO]- 202.07209 180.0
[M+Na-2H]- 164.03291 137.4
[M]+ 143.05769 126.2
[M]- 143.05879 126.2
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

No patent data available for this compound.