CID 57068544

Tert-butyl n-[(1r)-2-hydroxy-1-(3-nitrophenyl)ethyl]carbamate

Structural Information

Molecular Formula
C13H18N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H18N2O5/c1-13(2,3)20-12(17)14-11(8-16)9-5-4-6-10(7-9)15(18)19/h4-7,11,16H,8H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKey
WDMXBGHVKOMHAT-NSHDSACASA-N
Compound name
tert-butyl N-[(1R)-2-hydroxy-1-(3-nitrophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

282.12158 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.128856 162.0
[M+Na]+ 305.110798 166.1
[M-H]- 281.114304 164.1
[M+NH4]+ 300.155403 176.0
[M+K]+ 321.084738 161.2
[M+H-H2O]+ 265.118840 160.3
[M+HCOO]- 327.119781 183.3
[M+CH3COO]- 341.135431 192.8
[M+Na-2H]- 303.096246 167.6
[M]+ 282.12103142 161.4
[M]- 282.12212858 161.4
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

patents stripe