CID 135434284

5,6-dihydroxy-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
CC1=CC=C(S1)C(=O)NC2=CC=CC(=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H13N3O5S/c1-8-5-6-11(26-8)15(22)18-10-4-2-3-9(7-10)14-19-12(17(24)25)13(21)16(23)20-14/h2-7,21H,1H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
NVWLSHVRCGKKFC-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06488 182.6
[M+Na]+ 394.04682 190.8
[M-H]- 370.05032 187.5
[M+NH4]+ 389.09142 191.9
[M+K]+ 410.02076 184.7
[M+H-H2O]+ 354.05486 174.7
[M+HCOO]- 416.05580 196.4
[M+CH3COO]- 430.07145 209.9
[M+Na-2H]- 392.03227 180.8
[M]+ 371.05705 183.9
[M]- 371.05815 183.9
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.