CID 135434222

2-[2-(benzylcarbamothioylamino)phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H16N4O4S
SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H16N4O4S/c24-15-14(18(26)27)22-16(23-17(15)25)12-8-4-5-9-13(12)21-19(28)20-10-11-6-2-1-3-7-11/h1-9,24H,10H2,(H,26,27)(H2,20,21,28)(H,22,23,25)
InChIKey
DEXOORKMIAIJEG-UHFFFAOYSA-N
Compound name
2-[2-(benzylcarbamothioylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.08923 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09651 189.2
[M+Na]+ 419.07845 195.1
[M-H]- 395.08195 192.8
[M+NH4]+ 414.12305 194.9
[M+K]+ 435.05239 187.5
[M+H-H2O]+ 379.08649 179.6
[M+HCOO]- 441.08743 202.3
[M+CH3COO]- 455.10308 217.4
[M+Na-2H]- 417.06390 190.6
[M]+ 396.08868 187.5
[M]- 396.08978 187.5
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.