CID 16079884

3h-1,2,4-triazole-3-thione, 2-b-d-glucopyranosyl-2,4-dihydro-4-[[(1e)-phenylmethylene]amino]-5-(3-pyridinyl)-

Structural Information

Molecular Formula
C20H21N5O5S
SMILES
C1=CC=C(C=C1)/C=N/N2C(=NN(C2=S)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CN=CC=C4
InChI
InChI=1S/C20H21N5O5S/c26-11-14-15(27)16(28)17(29)19(30-14)25-20(31)24(22-9-12-5-2-1-3-6-12)18(23-25)13-7-4-8-21-10-13/h1-10,14-17,19,26-29H,11H2/b22-9+/t14-,15-,16+,17-,19-/m1/s1
InChIKey
ZINASKVDNXCGGJ-BITMMJOVSA-N
Compound name
4-[(E)-benzylideneamino]-5-pyridin-3-yl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.12634 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13362 203.5
[M+Na]+ 466.11556 211.1
[M-H]- 442.11906 209.0
[M+NH4]+ 461.16016 206.0
[M+K]+ 482.08950 204.4
[M+H-H2O]+ 426.12360 193.6
[M+HCOO]- 488.12454 212.0
[M+CH3COO]- 502.14019 210.2
[M+Na-2H]- 464.10101 200.6
[M]+ 443.12579 203.4
[M]- 443.12689 203.4
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

No patent data available for this compound.