CID 3034221

Pyridoxine n-acetylthiazolidinecarboxylate

Structural Information

Molecular Formula
C14H18N2O5S
SMILES
CC1=NC=C(C(=C1OC(=O)C2N(CCS2)C(=O)C)CO)CO
InChI
InChI=1S/C14H18N2O5S/c1-8-12(11(7-18)10(6-17)5-15-8)21-14(20)13-16(9(2)19)3-4-22-13/h5,13,17-18H,3-4,6-7H2,1-2H3
InChIKey
VGNNZGLPSPBMAI-UHFFFAOYSA-N
Compound name
[4,5-bis(hydroxymethyl)-2-methylpyridin-3-yl] 3-acetyl-1,3-thiazolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.09363 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10091 173.6
[M+Na]+ 349.08285 180.3
[M-H]- 325.08635 175.4
[M+NH4]+ 344.12745 186.1
[M+K]+ 365.05679 177.1
[M+H-H2O]+ 309.09089 166.7
[M+HCOO]- 371.09183 184.6
[M+CH3COO]- 385.10748 200.9
[M+Na-2H]- 347.06830 169.1
[M]+ 326.09308 176.3
[M]- 326.09418 176.3
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.