CID 211977

3-desoxy-3-methylsulfinylpyridoxol hydrochloride

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CC1=NC=C(C(=C1O)CO)CS(=O)C
InChI
InChI=1S/C9H13NO3S/c1-6-9(12)8(4-11)7(3-10-6)5-14(2)13/h3,11-12H,4-5H2,1-2H3
InChIKey
QAUCAMWJGUVXOE-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-2-methyl-5-(methylsulfinylmethyl)pyridin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

215.06161 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 143.5
[M+Na]+ 238.050828 152.5
[M-H]- 214.054334 143.9
[M+NH4]+ 233.095433 160.5
[M+K]+ 254.024768 149.0
[M+H-H2O]+ 198.058870 137.7
[M+HCOO]- 260.059811 158.2
[M+CH3COO]- 274.075461 182.3
[M+Na-2H]- 236.036276 144.3
[M]+ 215.06106142 146.4
[M]- 215.06215858 146.4
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