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 148.7
[M+Na]+ 250.06207 156.1
[M-H]- 226.06557 148.4
[M+NH4]+ 245.10667 164.2
[M+K]+ 266.03601 151.4
[M+H-H2O]+ 210.07011 142.2
[M+HCOO]- 272.07105 164.4
[M+CH3COO]- 286.08670 189.2
[M+Na-2H]- 248.04752 149.4
[M]+ 227.07230 147.5
[M]- 227.07340 147.5
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

patents stripe