CID 6452018

Einecs 256-188-1

Structural Information

Molecular Formula
C7H11NO5
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OC=C)O
InChI
InChI=1S/C7H11NO5/c1-3-13-7(12)8-5(4(2)9)6(10)11/h3-5,9H,1H2,2H3,(H,8,12)(H,10,11)/t4-,5+/m1/s1
InChIKey
BIYRYXIBPQJLIG-UHNVWZDZSA-N
Compound name
(2S,3R)-2-(ethenoxycarbonylamino)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.06372 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.070996 139.8
[M+Na]+ 212.052938 144.7
[M-H]- 188.056444 137.3
[M+NH4]+ 207.097543 157.2
[M+K]+ 228.026878 145.0
[M+H-H2O]+ 172.060980 134.7
[M+HCOO]- 234.061921 159.1
[M+CH3COO]- 248.077571 179.8
[M+Na-2H]- 210.038386 140.5
[M]+ 189.06317142 139.1
[M]- 189.06426858 139.1
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.