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]+ 253.11829 156.7
[M+Na]+ 275.10023 160.5
[M-H]- 251.10373 157.5
[M+NH4]+ 270.14483 171.3
[M+K]+ 291.07417 159.5
[M+H-H2O]+ 235.10827 150.1
[M+HCOO]- 297.10921 176.2
[M+CH3COO]- 311.12486 195.7
[M+Na-2H]- 273.08568 158.5
[M]+ 252.11046 154.0
[M]- 252.11156 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.