CID 11406014

N-(4-nitrophenylsulfonyl)-l-phenylalanyl chloride [optical resolving reagent]

Structural Information

Molecular Formula
C15H13ClN2O5S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)Cl)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13ClN2O5S/c16-15(19)14(10-11-4-2-1-3-5-11)17-24(22,23)13-8-6-12(7-9-13)18(20)21/h1-9,14,17H,10H2/t14-/m0/s1
InChIKey
RYQIQECSYJRDBT-AWEZNQCLSA-N
Compound name
(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

368.02338 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03066 177.8
[M+Na]+ 391.01260 182.2
[M-H]- 367.01610 184.0
[M+NH4]+ 386.05720 189.0
[M+K]+ 406.98654 173.4
[M+H-H2O]+ 351.02064 175.3
[M+HCOO]- 413.02158 191.5
[M+CH3COO]- 427.03723 205.0
[M+Na-2H]- 388.99805 182.8
[M]+ 368.02283 179.7
[M]- 368.02393 179.7
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