CID 437797

3-pyridinemethanol, 4,4'-dithiodimethylenebis(5-hydroxy-6-methyl-, dihydrochloride

Structural Information

Molecular Formula
C16H20N2O4S2
SMILES
CC1=NC=C(C(=C1O)CSSCC2=C(C(=NC=C2CO)C)O)CO
InChI
InChI=1S/C16H20N2O4S2/c1-9-15(21)13(11(5-19)3-17-9)7-23-24-8-14-12(6-20)4-18-10(2)16(14)22/h3-4,19-22H,5-8H2,1-2H3
InChIKey
MGUQDBQZFYUAIN-UHFFFAOYSA-N
Compound name
4-[[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyldisulfanyl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

368.08646 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.093736 178.8
[M+Na]+ 391.075678 187.0
[M-H]- 367.079184 177.7
[M+NH4]+ 386.120283 187.3
[M+K]+ 407.049618 178.5
[M+H-H2O]+ 351.083720 171.6
[M+HCOO]- 413.084661 184.0
[M+CH3COO]- 427.100311 207.4
[M+Na-2H]- 389.061126 176.3
[M]+ 368.08591142 183.0
[M]- 368.08700858 183.0
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