CID 9574849

Chembl3091660

Structural Information

Molecular Formula
C11H16N2O6S
SMILES
C1=CSC(=C1)C(=O)N/N=C/C(C(C(C(CO)O)O)O)O
InChI
InChI=1S/C11H16N2O6S/c14-5-7(16)10(18)9(17)6(15)4-12-13-11(19)8-2-1-3-20-8/h1-4,6-7,9-10,14-18H,5H2,(H,13,19)/b12-4+
InChIKey
AONLRLYHYNICHF-UUILKARUSA-N
Compound name
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0729 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08018 167.9
[M+Na]+ 327.06212 168.7
[M-H]- 303.06562 165.1
[M+NH4]+ 322.10672 180.3
[M+K]+ 343.03606 167.1
[M+H-H2O]+ 287.07016 161.1
[M+HCOO]- 349.07110 179.3
[M+CH3COO]- 363.08675 196.2
[M+Na-2H]- 325.04757 164.1
[M]+ 304.07235 166.0
[M]- 304.07345 166.0
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.