CID 135434396

5,6-dihydroxy-2-(5,5,10-trioxobenzo[3,4-b]benzo[e]thiin-3-yl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C18H10N2O7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2(=O)=O)C=C(C=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C18H10N2O7S/c21-14-9-3-1-2-4-11(9)28(26,27)12-7-8(5-6-10(12)14)16-19-13(18(24)25)15(22)17(23)20-16/h1-7,22H,(H,24,25)(H,19,20,23)
InChIKey
CZFDYPIYRPVDEB-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-(9,10,10-trioxothioxanthen-3-yl)-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.02087 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.02815 184.8
[M+Na]+ 421.01009 196.1
[M-H]- 397.01359 187.9
[M+NH4]+ 416.05469 195.3
[M+K]+ 436.98403 190.3
[M+H-H2O]+ 381.01813 176.9
[M+HCOO]- 443.01907 194.3
[M+CH3COO]- 457.03472 194.0
[M+Na-2H]- 418.99554 189.6
[M]+ 398.02032 188.6
[M]- 398.02142 188.6
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.