CID 84092

Pyridoxine-5-isothiuronium bromide

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
CC1=NC=C(C(=C1O)CO)CSC(=N)N
InChI
InChI=1S/C9H13N3O2S/c1-5-8(14)7(3-13)6(2-12-5)4-15-9(10)11/h2,13-14H,3-4H2,1H3,(H3,10,11)
InChIKey
WGAIODBIVKBTLR-UHFFFAOYSA-N
Compound name
[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.07285 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08013 149.5
[M+Na]+ 250.06207 158.4
[M+NH4]+ 245.10667 155.6
[M+K]+ 266.03601 152.6
[M-H]- 226.06557 150.0
[M+Na-2H]- 248.04752 152.6
[M]+ 227.07230 150.9
[M]- 227.07340 150.9
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.