CID 25246415

S-(phenylacetothiohydroximoyl)-l-cysteine

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₃S

SMILES

C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)O)N

InChI

InChI=1S/C11H14N2O3S/c12-9(11(14)15)7-17-10(13-16)6-8-4-2-1-3-5-8/h1-5,9,16H,6-7,12H2,(H,14,15)/b13-10-/t9-/m0/s1

InChIKey

DPHQZNQYOOCWSR-FWSONLODSA-N

Compound name

(2R)-2-amino-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 254.07251 Da
Monoisotopic Mass: -1.1
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]+	255.079786	156.9
[M+Na]+	277.061728	160.7
[M-H]-	253.065234	157.9
[M+NH4]+	272.106333	172.1
[M+K]+	293.035668	157.6
[M+H-H2O]+	237.069770	149.7
[M+HCOO]-	299.070711	173.1
[M+CH3COO]-	313.086361	193.7
[M+Na-2H]-	275.047176	156.9
[M]+	254.07196142	155.9
[M]-	254.07305858	155.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.