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

0
Patents

215.06161 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06889 143.5
[M+Na]+ 238.05083 152.5
[M-H]- 214.05433 143.9
[M+NH4]+ 233.09543 160.5
[M+K]+ 254.02477 149.0
[M+H-H2O]+ 198.05887 137.7
[M+HCOO]- 260.05981 158.2
[M+CH3COO]- 274.07546 182.3
[M+Na-2H]- 236.03628 144.3
[M]+ 215.06106 146.4
[M]- 215.06216 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