CID 22298966

2-(beta-d-glucopyranosyl)-5-methyl-1,3,4-benzothiazole

Structural Information

Molecular Formula
C14H17NO5S
SMILES
CC1=CC2=C(C=C1)SC(=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
InChIKey
WGJFWQVWYRZPEP-KABOQKQYSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

311.08273 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09001 166.9
[M+Na]+ 334.07195 176.0
[M-H]- 310.07545 169.7
[M+NH4]+ 329.11655 180.5
[M+K]+ 350.04589 171.9
[M+H-H2O]+ 294.07999 161.7
[M+HCOO]- 356.08093 176.8
[M+CH3COO]- 370.09658 177.3
[M+Na-2H]- 332.05740 166.5
[M]+ 311.08218 168.9
[M]- 311.08328 168.9
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