CID 135434317

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

Structural Information

Molecular Formula
C19H16N4O5S
SMILES
CSC1=CC=CC=C1NC(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N4O5S/c1-29-13-8-3-2-7-12(13)21-19(28)20-11-6-4-5-10(9-11)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
JSYSHBNHKINCIZ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(2-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]+ 413.09142 192.7
[M+Na]+ 435.07336 199.0
[M-H]- 411.07686 196.6
[M+NH4]+ 430.11796 197.8
[M+K]+ 451.04730 192.3
[M+H-H2O]+ 395.08140 183.0
[M+HCOO]- 457.08234 205.9
[M+CH3COO]- 471.09799 221.2
[M+Na-2H]- 433.05881 193.6
[M]+ 412.08359 192.8
[M]- 412.08469 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.