CID 54707373

Chembl203575

Structural Information

Molecular Formula
C17H13ClN4O5S
SMILES
CN1C(=NC(=C(C1=O)O)C(=O)O)C2=C(C=CS2)NC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C17H13ClN4O5S/c1-22-14(21-11(16(25)26)12(23)15(22)24)13-10(6-7-28-13)20-17(27)19-9-5-3-2-4-8(9)18/h2-7,23H,1H3,(H,25,26)(H2,19,20,27)
InChIKey
FHICVOGYCHEPEN-UHFFFAOYSA-N
Compound name
2-[3-[(2-chlorophenyl)carbamoylamino]thiophen-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.0295 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.03678 191.8
[M+Na]+ 443.01872 200.8
[M-H]- 419.02222 198.4
[M+NH4]+ 438.06332 200.7
[M+K]+ 458.99266 194.6
[M+H-H2O]+ 403.02676 184.3
[M+HCOO]- 465.02770 203.6
[M+CH3COO]- 479.04335 221.6
[M+Na-2H]- 441.00417 190.3
[M]+ 420.02895 196.8
[M]- 420.03005 196.8
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.