CID 5470237

Nsc699029

Structural Information

Molecular Formula
C11H11N2O6PS2
SMILES
CC1=NC=C(C(=C1O)/C=C\2/C(=O)NC(=S)S2)COP(=O)(O)O
InChI
InChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2-
InChIKey
WJDPAGLWZIPYMX-WAPJZHGLSA-N
Compound name
[5-hydroxy-6-methyl-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

361.9796 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.98688 171.6
[M+Na]+ 384.96882 178.6
[M-H]- 360.97232 169.4
[M+NH4]+ 380.01342 181.7
[M+K]+ 400.94276 172.4
[M+H-H2O]+ 344.97686 163.8
[M+HCOO]- 406.97780 181.8
[M+CH3COO]- 420.99345 200.3
[M+Na-2H]- 382.95427 166.8
[M]+ 361.97905 171.7
[M]- 361.98015 171.7
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.