CID 135434310

2-[3-(benzo[b]thiophen-2-ylcarbonylamino)phenyl]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H13N3O5S
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=CC=CC(=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H13N3O5S/c24-16-15(20(27)28)22-17(23-19(16)26)11-5-3-6-12(8-11)21-18(25)14-9-10-4-1-2-7-13(10)29-14/h1-9,24H,(H,21,25)(H,27,28)(H,22,23,26)
InChIKey
MIEHYCCGJUMJPI-UHFFFAOYSA-N
Compound name
2-[3-(1-benzothiophene-2-carbonylamino)phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0576 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06488 190.4
[M+Na]+ 430.04682 199.4
[M-H]- 406.05032 196.4
[M+NH4]+ 425.09142 199.1
[M+K]+ 446.02076 192.7
[M+H-H2O]+ 390.05486 182.3
[M+HCOO]- 452.05580 204.4
[M+CH3COO]- 466.07145 199.4
[M+Na-2H]- 428.03227 191.6
[M]+ 407.05705 193.1
[M]- 407.05815 193.1
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.