CID 135434408

2-[3-({[(2-bromophenyl)methyl]amino}carbonylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C17H13BrN4O5S
SMILES
C1=CC=C(C(=C1)CNC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)Br
InChI
InChI=1S/C17H13BrN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
InChIKey
DSHPNZONPFLYDI-UHFFFAOYSA-N
Compound name
2-[3-[(2-bromophenyl)methylcarbamoylamino]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

463.979 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.98628 183.8
[M+Na]+ 486.96822 193.0
[M-H]- 462.97172 190.6
[M+NH4]+ 482.01282 193.0
[M+K]+ 502.94216 179.2
[M+H-H2O]+ 446.97626 181.2
[M+HCOO]- 508.97720 196.6
[M+CH3COO]- 522.99285 222.3
[M+Na-2H]- 484.95367 185.0
[M]+ 463.97845 202.5
[M]- 463.97955 202.5
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.