CID 135434627

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

Structural Information

Molecular Formula
C17H14N4O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N4O7S2/c1-8-2-4-9(5-3-8)30(27,28)21-17(26)18-11-7-29-6-10(11)14-19-12(16(24)25)13(22)15(23)20-14/h2-7,22H,1H3,(H,24,25)(H2,18,21,26)(H,19,20,23)
InChIKey
AJRLWJCLWZXROJ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(4-methylphenyl)sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.0304 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.03768 197.9
[M+Na]+ 473.01962 204.3
[M-H]- 449.02312 201.8
[M+NH4]+ 468.06422 203.3
[M+K]+ 488.99356 197.9
[M+H-H2O]+ 433.02766 190.6
[M+HCOO]- 495.02860 206.3
[M+CH3COO]- 509.04425 222.9
[M+Na-2H]- 471.00507 198.8
[M]+ 450.02985 199.9
[M]- 450.03095 199.9
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.