CID 6452156

Einecs 256-436-9

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C[C@@H]([C@](CC1=CC=CC=C1)(C(=O)N)OC(=O)N)O
InChI
InChI=1S/C12H16N2O4/c1-8(15)12(10(13)16,18-11(14)17)7-9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3,(H2,13,16)(H2,14,17)/t8-,12+/m0/s1
InChIKey
XYJIXTMTYOGXGG-QPUJVOFHSA-N
Compound name
[(2R,3S)-1-amino-2-benzyl-3-hydroxy-1-oxobutan-2-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 156.7
[M+Na]+ 275.100228 160.5
[M-H]- 251.103734 157.5
[M+NH4]+ 270.144833 171.3
[M+K]+ 291.074168 159.5
[M+H-H2O]+ 235.108270 150.1
[M+HCOO]- 297.109211 176.2
[M+CH3COO]- 311.124861 195.7
[M+Na-2H]- 273.085676 158.5
[M]+ 252.11046142 154.0
[M]- 252.11155858 154.0
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.