CID 135434484

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

Structural Information

Molecular Formula
C17H12ClN3O5S
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C17H12ClN3O5S/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
WBAXFLCBNHZMCE-UHFFFAOYSA-N
Compound name
2-[3-[(3-chloro-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

405.01862 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02590 187.5
[M+Na]+ 428.00784 197.1
[M-H]- 404.01134 192.8
[M+NH4]+ 423.05244 196.7
[M+K]+ 443.98178 190.0
[M+H-H2O]+ 388.01588 180.7
[M+HCOO]- 450.01682 196.9
[M+CH3COO]- 464.03247 214.8
[M+Na-2H]- 425.99329 184.8
[M]+ 405.01807 191.5
[M]- 405.01917 191.5
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.