CID 3056852

3-pyridinol, 5,5'-dithiodimethylenebis(4-aminomethyl-2-methyl-, tetrahydrochloride

Structural Information

Molecular Formula
C16H22N4O2S2
SMILES
CC1=NC=C(C(=C1O)CN)CSSCC2=CN=C(C(=C2CN)O)C
InChI
InChI=1S/C16H22N4O2S2/c1-9-15(21)13(3-17)11(5-19-9)7-23-24-8-12-6-20-10(2)16(22)14(12)4-18/h5-6,21-22H,3-4,7-8,17-18H2,1-2H3
InChIKey
ICRVGGMUHSQAEO-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-5-[[[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

366.1184 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12568 180.1
[M+Na]+ 389.10762 188.1
[M-H]- 365.11112 180.5
[M+NH4]+ 384.15222 189.0
[M+K]+ 405.08156 178.9
[M+H-H2O]+ 349.11566 172.0
[M+HCOO]- 411.11660 188.3
[M+CH3COO]- 425.13225 216.8
[M+Na-2H]- 387.09307 177.6
[M]+ 366.11785 181.7
[M]- 366.11895 181.7
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