CID 14190

Pyritinol

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

269
References

2114
Patents

368.08646 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.09374 184.5
[M+Na]+ 391.07568 196.1
[M+NH4]+ 386.12028 189.8
[M+K]+ 407.04962 187.1
[M-H]- 367.07918 185.4
[M+Na-2H]- 389.06113 187.4
[M]+ 368.08591 187.2
[M]- 368.08701 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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