CID 381285

Nsc667721

Structural Information

Molecular Formula
C21H21ClN2O5S
SMILES
C1CC2=C(C1)N(C(=S)C(=C2C3=CC=C(C=C3)Cl)C#N)C4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C21H21ClN2O5S/c22-11-6-4-10(5-7-11)16-12-2-1-3-14(12)24(21(30)13(16)8-23)20-19(28)18(27)17(26)15(9-25)29-20/h4-7,15,17-20,25-28H,1-3,9H2
InChIKey
AAFKCAQQVXSMPT-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.08597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.09325 207.6
[M+Na]+ 471.07519 219.1
[M-H]- 447.07869 211.9
[M+NH4]+ 466.11979 215.5
[M+K]+ 487.04913 210.3
[M+H-H2O]+ 431.08323 196.1
[M+HCOO]- 493.08417 207.6
[M+CH3COO]- 507.09982 213.9
[M+Na-2H]- 469.06064 202.3
[M]+ 448.08542 204.2
[M]- 448.08652 204.2
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

No patent data available for this compound.