CID 9877608

S-(2-boronoethyl)-l-cysteine

Structural Information

Molecular Formula

C₅H₁₂BNO₄S

SMILES

B(CCSC[C@@H](C(=O)O)N)(O)O

InChI

InChI=1S/C5H12BNO4S/c7-4(5(8)9)3-12-2-1-6(10)11/h4,10-11H,1-3,7H2,(H,8,9)/t4-/m0/s1

InChIKey

OTJHLDXXJHAZTN-BYPYZUCNSA-N

Compound name

(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 50
References: 4082
Patents: 193.05801 Da
Monoisotopic Mass: None
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]+	194.06529	140.6
[M+Na]+	216.04723	144.5
[M-H]-	192.05073	135.8
[M+NH4]+	211.09183	157.2
[M+K]+	232.02117	142.7
[M+H-H2O]+	176.05527	135.2
[M+HCOO]-	238.05621	152.6
[M+CH3COO]-	252.07186	177.0
[M+Na-2H]-	214.03268	138.8
[M]+	193.05746	139.3
[M]-	193.05856	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe