CID 640539

Thiamin-hcl

Structural Information

Molecular Formula
C5H6S
SMILES
C1C=CC=CS1
InChI
InChI=1S/C5H6S/c1-2-4-6-5-3-1/h1-4H,5H2
InChIKey
QMDFJHAAWUGVKQ-UHFFFAOYSA-N
Compound name
2H-thiopyran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

28625
Patents

98.01902 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.026296 113.8
[M+Na]+ 121.008238 121.4
[M-H]- 97.011744 117.7
[M+NH4]+ 116.052843 137.5
[M+K]+ 136.982178 120.0
[M+H-H2O]+ 81.016280 109.0
[M+HCOO]- 143.017221 133.0
[M+CH3COO]- 157.032871 162.7
[M+Na-2H]- 118.993686 120.4
[M]+ 98.01847142 112.7
[M]- 98.01956858 112.7
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

patents stripe