CID 7016461

Carbamic acid, n-[(1r)-2-hydroxy-1-phenylethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C1=CC=CC=C1
InChI
InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKey
IBDIOGYTZBKRGI-NSHDSACASA-N
Compound name
tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

261
Patents

237.13649 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 156.0
[M+Na]+ 260.125708 160.7
[M-H]- 236.129214 157.9
[M+NH4]+ 255.170313 172.7
[M+K]+ 276.099648 159.4
[M+H-H2O]+ 220.133750 149.9
[M+HCOO]- 282.134691 176.1
[M+CH3COO]- 296.150341 190.9
[M+Na-2H]- 258.111156 160.2
[M]+ 237.13594142 156.3
[M]- 237.13703858 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe