CID 6288

L-threonine

Structural Information

Molecular Formula
C4H9NO3
SMILES
C[C@H]([C@@H](C(=O)O)N)O
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKey
AYFVYJQAPQTCCC-GBXIJSLDSA-N
Compound name
(2S,3R)-2-amino-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

19047
References

160254
Patents

119.05824 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.065516 124.2
[M+Na]+ 142.047458 130.1
[M-H]- 118.050964 121.5
[M+NH4]+ 137.092063 144.4
[M+K]+ 158.021398 130.3
[M+H-H2O]+ 102.055500 119.8
[M+HCOO]- 164.056441 143.9
[M+CH3COO]- 178.072091 167.9
[M+Na-2H]- 140.032906 126.4
[M]+ 119.05769142 120.6
[M]- 119.05878858 120.6
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