CID 3045502

Pyridoxal homocysteine thiolactone enamine hydrochloride

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CC1=NC=C(C(=C1CO)CNC2=CCSC2=O)O
InChI
InChI=1S/C12H14N2O3S/c1-7-9(6-15)8(11(16)5-13-7)4-14-10-2-3-18-12(10)17/h2,5,14-16H,3-4,6H2,1H3
InChIKey
UECYYDYPKLPUEN-UHFFFAOYSA-N
Compound name
4-[[5-hydroxy-3-(hydroxymethyl)-2-methylpyridin-4-yl]methylamino]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0725 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 157.6
[M+Na]+ 289.06172 166.1
[M-H]- 265.06522 161.2
[M+NH4]+ 284.10632 173.9
[M+K]+ 305.03566 161.2
[M+H-H2O]+ 249.06976 151.1
[M+HCOO]- 311.07070 174.3
[M+CH3COO]- 325.08635 192.7
[M+Na-2H]- 287.04717 157.4
[M]+ 266.07195 158.9
[M]- 266.07305 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.