CID 211572

N-(2-methyl-3-hydroxy-5-hydroxymethyl-4-pyridylmethylidene)-homocysteine thiolactone hcl

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CC1=NC=C(C(=C1CO)C=NC2CCSC2=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/h4-5,10,15-16H,2-3,6H2,1H3
InChIKey
RZBHWKVLLGQWTJ-UHFFFAOYSA-N
Compound name
3-[[5-hydroxy-3-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0725 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.079776 158.4
[M+Na]+ 289.061718 166.7
[M-H]- 265.065224 163.1
[M+NH4]+ 284.106323 175.4
[M+K]+ 305.035658 162.3
[M+H-H2O]+ 249.069760 151.8
[M+HCOO]- 311.070701 175.4
[M+CH3COO]- 325.086351 194.0
[M+Na-2H]- 287.047166 157.6
[M]+ 266.07195142 159.4
[M]- 266.07304858 159.4
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.