CID 9926241

Tert-butyl n-[(2s)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate

Structural Information

Molecular Formula
C15H20ClNO3
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)CCl
InChI
InChI=1S/C15H20ClNO3/c1-15(2,3)20-14(19)17-12(13(18)10-16)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKey
JAKDNFBATYIEIE-LBPRGKRZSA-N
Compound name
tert-butyl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

297.11316 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12044 168.9
[M+Na]+ 320.10238 174.1
[M-H]- 296.10588 172.0
[M+NH4]+ 315.14698 184.7
[M+K]+ 336.07632 171.0
[M+H-H2O]+ 280.11042 163.3
[M+HCOO]- 342.11136 184.7
[M+CH3COO]- 356.12701 203.2
[M+Na-2H]- 318.08783 171.1
[M]+ 297.11261 172.8
[M]- 297.11371 172.8
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