CID 3005862

Nsc678064

Structural Information

Molecular Formula
C14H16N4O5S
SMILES
CC1=C(C(=S)N(C(=C1C#N)N)C2C(C(C(C(O2)CO)O)O)O)C#N
InChI
InChI=1S/C14H16N4O5S/c1-5-6(2-15)12(17)18(14(24)7(5)3-16)13-11(22)10(21)9(20)8(4-19)23-13/h8-11,13,19-22H,4,17H2,1H3
InChIKey
RKSOEBDZHXLQPS-UHFFFAOYSA-N
Compound name
2-amino-4-methyl-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

352.08414 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09142 185.7
[M+Na]+ 375.07336 194.9
[M-H]- 351.07686 187.4
[M+NH4]+ 370.11796 191.3
[M+K]+ 391.04730 192.6
[M+H-H2O]+ 335.08140 170.8
[M+HCOO]- 397.08234 187.8
[M+CH3COO]- 411.09799 232.4
[M+Na-2H]- 373.05881 181.0
[M]+ 352.08359 176.7
[M]- 352.08469 176.7
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.