CID 10945089

Methyl ((2s,3s)-4-chloro-3-hydroxy-1-phenylbutan-2-yl)carbamate

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

30
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 157.1
[M+Na]+ 280.07110 162.3
[M-H]- 256.07460 158.9
[M+NH4]+ 275.11570 173.6
[M+K]+ 296.04504 159.2
[M+H-H2O]+ 240.07914 151.6
[M+HCOO]- 302.08008 173.7
[M+CH3COO]- 316.09573 192.9
[M+Na-2H]- 278.05655 159.4
[M]+ 257.08133 159.2
[M]- 257.08243 159.2
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