CID 386295

Nsc678053

Structural Information

Molecular Formula
C18H17ClN2O5S
SMILES
C1=CC(=CC=C1C2=CC=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)Cl
InChI
InChI=1S/C18H17ClN2O5S/c19-11-4-1-9(2-5-11)12-6-3-10(7-20)18(27)21(12)17-16(25)15(24)14(23)13(8-22)26-17/h1-6,13-17,22-25H,8H2
InChIKey
OOIZQMMAUYMGCV-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.05466 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.06194 194.8
[M+Na]+ 431.04388 205.8
[M-H]- 407.04738 198.5
[M+NH4]+ 426.08848 201.4
[M+K]+ 447.01782 198.7
[M+H-H2O]+ 391.05192 182.1
[M+HCOO]- 453.05286 196.5
[M+CH3COO]- 467.06851 222.2
[M+Na-2H]- 429.02933 191.5
[M]+ 408.05411 191.1
[M]- 408.05521 191.1
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.