CID 3005860

Nsc678061

Structural Information

Molecular Formula
C19H18N4O5S
SMILES
C1=CC=C(C=C1)C2=C(C(=S)N(C(=C2C#N)N)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C19H18N4O5S/c20-6-10-13(9-4-2-1-3-5-9)11(7-21)19(29)23(17(10)22)18-16(27)15(26)14(25)12(8-24)28-18/h1-5,12,14-16,18,24-27H,8,22H2
InChIKey
LGFWJYIWHQTRDQ-UHFFFAOYSA-N
Compound name
2-amino-4-phenyl-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.0998 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10708 203.6
[M+Na]+ 437.08902 212.9
[M-H]- 413.09252 206.1
[M+NH4]+ 432.13362 207.1
[M+K]+ 453.06296 208.0
[M+H-H2O]+ 397.09706 187.5
[M+HCOO]- 459.09800 205.3
[M+CH3COO]- 473.11365 239.4
[M+Na-2H]- 435.07447 198.3
[M]+ 414.09925 193.9
[M]- 414.10035 193.9
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.