CID 135434289

5,6-dihydroxy-2-(3-{[(4-methylthiophenyl)amino]carbonylamino}phenyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
CSC1=CC=C(C=C1)NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N4O5S/c1-29-13-7-5-11(6-8-13)20-19(28)21-12-4-2-3-10(9-12)16-22-14(18(26)27)15(24)17(25)23-16/h2-9,24H,1H3,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
WXMDECAEIITTBE-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08414 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.091416 192.7
[M+Na]+ 435.073358 199.0
[M-H]- 411.076864 196.6
[M+NH4]+ 430.117963 197.8
[M+K]+ 451.047298 192.3
[M+H-H2O]+ 395.081400 183.0
[M+HCOO]- 457.082341 205.9
[M+CH3COO]- 471.097991 221.2
[M+Na-2H]- 433.058806 193.6
[M]+ 412.08359142 192.8
[M]- 412.08468858 192.8
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.