CID 46173872

S-(4-methylthiobutylthiohydroximoyl)-l-cysteine

Structural Information

Molecular Formula

C₈H₁₆N₂O₃S₂

SMILES

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

InChI

InChI=1S/C8H16N2O3S2/c1-14-4-2-3-7(10-13)15-5-6(9)8(11)12/h6,13H,2-5,9H2,1H3,(H,11,12)/b10-7-/t6-/m0/s1

InChIKey

RHJXZAWQBJGJJP-FQUWQITNSA-N

Compound name

(2R)-2-amino-3-[(Z)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 252.06024 Da
Monoisotopic Mass: -1.7
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]+	253.067516	154.9
[M+Na]+	275.049458	157.8
[M-H]-	251.052964	151.8
[M+NH4]+	270.094063	170.1
[M+K]+	291.023398	154.0
[M+H-H2O]+	235.057500	147.9
[M+HCOO]-	297.058441	163.8
[M+CH3COO]-	311.074091	193.8
[M+Na-2H]-	273.034906	151.8
[M]+	252.05969142	155.5
[M]-	252.06078858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe