CID 389668

Nsc686045

Structural Information

Molecular Formula
C17H16ClN3O7
SMILES
C1=CC(=CC=C1C2=C(C(=O)N(C(=O)N2)C3C(C(C(C(O3)CO)O)O)O)C#N)Cl
InChI
InChI=1S/C17H16ClN3O7/c18-8-3-1-7(2-4-8)11-9(5-19)15(26)21(17(27)20-11)16-14(25)13(24)12(23)10(6-22)28-16/h1-4,10,12-14,16,22-25H,6H2,(H,20,27)
InChIKey
TYWVUIWNXGJWMK-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-2,4-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.0677 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07498 191.6
[M+Na]+ 432.05692 202.4
[M-H]- 408.06042 192.5
[M+NH4]+ 427.10152 195.2
[M+K]+ 448.03086 196.6
[M+H-H2O]+ 392.06496 177.2
[M+HCOO]- 454.06590 195.4
[M+CH3COO]- 468.08155 222.8
[M+Na-2H]- 430.04237 189.2
[M]+ 409.06715 186.4
[M]- 409.06825 186.4
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.