CID 135434492

2-[3-[(3-fluoro-4-methyl-benzoyl)amino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H12FN3O5S
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)F
InChI
InChI=1S/C17H12FN3O5S/c1-7-2-3-8(6-9(7)18)15(23)19-10-4-5-27-13(10)14-20-11(17(25)26)12(22)16(24)21-14/h2-6,22H,1H3,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
MOAZPYDYWKCHKN-UHFFFAOYSA-N
Compound name
2-[3-[(3-fluoro-4-methylbenzoyl)amino]thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.04816 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.05544 185.0
[M+Na]+ 412.03738 193.9
[M-H]- 388.04088 188.8
[M+NH4]+ 407.08198 193.7
[M+K]+ 428.01132 187.5
[M+H-H2O]+ 372.04542 176.3
[M+HCOO]- 434.04636 197.7
[M+CH3COO]- 448.06201 213.9
[M+Na-2H]- 410.02283 181.9
[M]+ 389.04761 185.8
[M]- 389.04871 185.8
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.