CID 3005013

Nsc667734

Structural Information

Molecular Formula
C20H21ClN4O5S
SMILES
CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)Cl)C)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C#N
InChI
InChI=1S/C20H21ClN4O5S/c1-9-13(7-22)20(31)25(19-18(29)17(28)16(27)14(8-26)30-19)10(2)15(9)24-23-12-5-3-11(21)4-6-12/h3-6,14,16-19,26-29H,8H2,1-2H3/t14-,16+,17+,18-,19-/m1/s1
InChIKey
YPPXRESMIKWDBD-QFACEVIFSA-N
Compound name
5-[(4-chlorophenyl)diazenyl]-4,6-dimethyl-2-sulfanylidene-1-[(2R,3R,4S,5R,6R)-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

464.09213 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09941 212.9
[M+Na]+ 487.08135 223.2
[M-H]- 463.08485 218.7
[M+NH4]+ 482.12595 218.1
[M+K]+ 503.05529 217.5
[M+H-H2O]+ 447.08939 198.9
[M+HCOO]- 509.09033 218.0
[M+CH3COO]- 523.10598 242.4
[M+Na-2H]- 485.06680 208.9
[M]+ 464.09158 211.5
[M]- 464.09268 211.5
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.