CID 28547

Pyridoxamin-5-thioacetat hydrobromid [german]

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

CC1=NC=C(C(=C1O)CN)CSC(=O)C

InChI

InChI=1S/C10H14N2O2S/c1-6-10(14)9(3-11)8(4-12-6)5-15-7(2)13/h4,14H,3,5,11H2,1-2H3

InChIKey

WFDOUHNPFWCKBQ-UHFFFAOYSA-N

Compound name

S-[[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.0776 Da
Monoisotopic Mass: 0.1
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]+	227.084876	149.1
[M+Na]+	249.066818	157.4
[M-H]-	225.070324	150.1
[M+NH4]+	244.111423	165.8
[M+K]+	265.040758	153.5
[M+H-H2O]+	209.074860	142.6
[M+HCOO]-	271.075801	165.0
[M+CH3COO]-	285.091451	189.3
[M+Na-2H]-	247.052266	149.2
[M]+	226.07705142	150.9
[M]-	226.07814858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe