CID 17754162

O-benzylsulfonyl-serine

Structural Information

Molecular Formula

C₁₀H₁₃NO₅S

SMILES

C1=CC=C(C=C1)CS(=O)(=O)OC[C@@H](C(=O)O)N

InChI

InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

InChIKey

GCZVEKLTOLTWLM-VIFPVBQESA-N

Compound name

(2S)-2-amino-3-benzylsulfonyloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 259.05145 Da
Monoisotopic Mass: -2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.05873	154.5
[M+Na]+	282.04067	160.0
[M-H]-	258.04417	155.9
[M+NH4]+	277.08527	169.7
[M+K]+	298.01461	157.6
[M+H-H2O]+	242.04871	148.0
[M+HCOO]-	304.04965	170.2
[M+CH3COO]-	318.06530	189.9
[M+Na-2H]-	280.02612	156.8
[M]+	259.05090	156.4
[M]-	259.05200	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe