CID 3056854

4-chlorpyridoxin-5-disulfid dihydrochlorid [german]

Structural Information

Molecular Formula
C16H18Cl2N2O2S2
SMILES
CC1=NC=C(C(=C1O)CCl)CSSCC2=CN=C(C(=C2CCl)O)C
InChI
InChI=1S/C16H18Cl2N2O2S2/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,3-4,7-8H2,1-2H3
InChIKey
IGEMTLLHVXQTKJ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-5-[[[4-(chloromethyl)-5-hydroxy-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-2-methylpyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.01868 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02596 179.4
[M+Na]+ 427.00790 189.6
[M-H]- 403.01140 181.0
[M+NH4]+ 422.05250 189.7
[M+K]+ 442.98184 180.2
[M+H-H2O]+ 387.01594 173.9
[M+HCOO]- 449.01688 178.0
[M+CH3COO]- 463.03253 214.9
[M+Na-2H]- 424.99335 176.5
[M]+ 404.01813 187.1
[M]- 404.01923 187.1
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.