CID 25245902

S-(indolylmethylthiohydroximoyl)-l-cysteine

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₃S

SMILES

C1=CC=C2C(=C1)C(=CN2)C/C(=N/O)/SC[C@@H](C(=O)O)N

InChI

InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1

InChIKey

GREVXYZKHGJYAU-HPCMQXCGSA-N

Compound name

(2R)-2-amino-3-[(Z)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 293.0834 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]+	294.090676	164.4
[M+Na]+	316.072618	170.3
[M-H]-	292.076124	164.6
[M+NH4]+	311.117223	179.4
[M+K]+	332.046558	165.8
[M+H-H2O]+	276.080660	157.8
[M+HCOO]-	338.081601	179.6
[M+CH3COO]-	352.097251	198.5
[M+Na-2H]-	314.058066	165.1
[M]+	293.08285142	164.8
[M]-	293.08394858	164.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.