CID 6400557

Schembl10970028

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₅S

SMILES

CC([C@@H](C(=O)O)NSC1=CC=CC=C1[N+](=O)[O-])O

InChI

InChI=1S/C10H12N2O5S/c1-6(13)9(10(14)15)11-18-8-5-3-2-4-7(8)12(16)17/h2-6,9,11,13H,1H3,(H,14,15)/t6?,9-/m0/s1

InChIKey

QJMPRIHAPGGFMA-HSOSERFQSA-N

Compound name

(2S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 272.0467 Da
Monoisotopic Mass: -1.3
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]+	273.053976	154.4
[M+Na]+	295.035918	157.5
[M-H]-	271.039424	154.8
[M+NH4]+	290.080523	167.7
[M+K]+	311.009858	151.0
[M+H-H2O]+	255.043960	152.1
[M+HCOO]-	317.044901	169.9
[M+CH3COO]-	331.060551	187.6
[M+Na-2H]-	293.021366	156.3
[M]+	272.04615142	152.3
[M]-	272.04724858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe