CID 381294

Nsc667731

Structural Information

Molecular Formula
C20H22N4O5S
SMILES
CC1=C(C(=S)N(C(=C1N=NC2=CC=CC=C2)C)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C20H22N4O5S/c1-10-13(8-21)20(30)24(19-18(28)17(27)16(26)14(9-25)29-19)11(2)15(10)23-22-12-6-4-3-5-7-12/h3-7,14,16-19,25-28H,9H2,1-2H3
InChIKey
UPWGPMLIPLXQSD-UHFFFAOYSA-N
Compound name
4,6-dimethyl-5-phenyldiazenyl-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

430.1311 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.13838 206.9
[M+Na]+ 453.12032 216.0
[M-H]- 429.12382 212.3
[M+NH4]+ 448.16492 212.2
[M+K]+ 469.09426 211.1
[M+H-H2O]+ 413.12836 191.6
[M+HCOO]- 475.12930 215.9
[M+CH3COO]- 489.14495 238.1
[M+Na-2H]- 451.10577 203.9
[M]+ 430.13055 203.0
[M]- 430.13165 203.0
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.