CID 10945089

176972-62-6

Structural Information

Molecular Formula
C12H16ClNO3
SMILES
COC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CCl)O
InChI
InChI=1S/C12H16ClNO3/c1-17-12(16)14-10(11(15)8-13)7-9-5-3-2-4-6-9/h2-6,10-11,15H,7-8H2,1H3,(H,14,16)/t10-,11+/m0/s1
InChIKey
ZAZXPIZQYVPWAW-WDEREUQCSA-N
Compound name
methyl N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

257.08188 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08916 156.8
[M+Na]+ 280.07110 166.8
[M+NH4]+ 275.11570 163.6
[M+K]+ 296.04504 161.7
[M-H]- 256.07460 157.4
[M+Na-2H]- 278.05655 161.4
[M]+ 257.08133 158.3
[M]- 257.08243 158.3
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