CID 3037739

2-thiocytidine 5'-phosphate

Structural Information

Molecular Formula
C9H14N3O7PS
SMILES
C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
InChI
InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(21)11-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H2,10,11,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChIKey
BPWVHBCPZTVLLY-XVFCMESISA-N
Compound name
[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

339.02902 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.03630 171.3
[M+Na]+ 362.01824 176.9
[M+NH4]+ 357.06284 173.2
[M+K]+ 377.99218 178.0
[M-H]- 338.02174 169.2
[M+Na-2H]- 360.00369 169.8
[M]+ 339.02847 171.1
[M]- 339.02957 171.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe