CID 135434555

5,6-dihydroxy-2-[3-[(4-methylsulfonylbenzoyl)amino]-2-thienyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13N3O7S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O7S2/c1-29(26,27)9-4-2-8(3-5-9)15(22)18-10-6-7-28-13(10)14-19-11(17(24)25)12(21)16(23)20-14/h2-7,21H,1H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
NMXHFBJABYUAEK-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(4-methylsulfonylbenzoyl)amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.02678 195.2
[M+Na]+ 458.00872 202.7
[M-H]- 434.01222 199.4
[M+NH4]+ 453.05332 201.6
[M+K]+ 473.98266 196.3
[M+H-H2O]+ 418.01676 188.3
[M+HCOO]- 480.01770 202.8
[M+CH3COO]- 494.03335 218.0
[M+Na-2H]- 455.99417 194.9
[M]+ 435.01895 198.1
[M]- 435.02005 198.1
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.