CID 446122

S-2-(boronoethyl)-l-cysteine

Structural Information

Molecular Formula
C5H13BNO5S
SMILES
[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O
InChI
InChI=1S/C5H13BNO5S/c7-4(5(8)9)3-13-2-1-6(10,11)12/h4,10-12H,1-3,7H2,(H,8,9)/q-1/t4-/m0/s1
InChIKey
XLVRIIJULVQAMP-BYPYZUCNSA-N
Compound name
2-[(2R)-2-amino-2-carboxyethyl]sulfanylethyl-trihydroxyboranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.06075 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06803 142.4
[M+Na]+ 233.04997 145.8
[M-H]- 209.05347 134.4
[M+NH4]+ 228.09457 157.0
[M+K]+ 249.02391 143.2
[M+H-H2O]+ 193.05801 139.8
[M+HCOO]- 255.05895 152.1
[M+CH3COO]- 269.07460 172.5
[M+Na-2H]- 231.03542 141.7
[M]+ 210.06020 138.0
[M]- 210.06130 138.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.