CID 120996

Sodium pyridoxine-5-thiosulfate

Structural Information

Molecular Formula
C8H11NO5S2
SMILES
CC1=NC=C(C(=C1O)CO)CSS(=O)(=O)O
InChI
InChI=1S/C8H11NO5S2/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H,12,13,14)
InChIKey
QKGZYJWGQVJOKQ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-(hydroxymethyl)-2-methyl-5-(sulfosulfanylmethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.00787 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.01515 152.6
[M+Na]+ 287.99709 161.2
[M-H]- 264.00059 151.0
[M+NH4]+ 283.04169 166.5
[M+K]+ 303.97103 155.6
[M+H-H2O]+ 248.00513 147.0
[M+HCOO]- 310.00607 160.4
[M+CH3COO]- 324.02172 184.9
[M+Na-2H]- 285.98254 153.9
[M]+ 265.00732 155.9
[M]- 265.00842 155.9
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.