CID 135434218

2-[2-({[2-(acetylamino)-4-methyl(1,3-thiazol-5-yl)]sulfonyl}amino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H15N5O7S2
SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H15N5O7S2/c1-7-16(30-17(18-7)19-8(2)23)31(28,29)22-10-6-4-3-5-9(10)13-20-11(15(26)27)12(24)14(25)21-13/h3-6,22,24H,1-2H3,(H,26,27)(H,18,19,23)(H,20,21,25)
InChIKey
GOEAEGCUDFWDAT-UHFFFAOYSA-N
Compound name
2-[2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.0413 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.04858 201.3
[M+Na]+ 488.03052 208.2
[M-H]- 464.03402 204.4
[M+NH4]+ 483.07512 204.9
[M+K]+ 504.00446 201.7
[M+H-H2O]+ 448.03856 193.9
[M+HCOO]- 510.03950 208.4
[M+CH3COO]- 524.05515 227.7
[M+Na-2H]- 486.01597 201.6
[M]+ 465.04075 204.1
[M]- 465.04185 204.1
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.