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]+ 283.12886 162.0
[M+Na]+ 305.11080 166.1
[M-H]- 281.11430 164.1
[M+NH4]+ 300.15540 176.0
[M+K]+ 321.08474 161.2
[M+H-H2O]+ 265.11884 160.3
[M+HCOO]- 327.11978 183.3
[M+CH3COO]- 341.13543 192.8
[M+Na-2H]- 303.09625 167.6
[M]+ 282.12103 161.4
[M]- 282.12213 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