CID 135434540

2-[3-(benzylsulfonylamino)-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H13N3O6S2
SMILES
C1=CC=C(C=C1)CS(=O)(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H13N3O6S2/c20-12-11(16(22)23)17-14(18-15(12)21)13-10(6-7-26-13)19-27(24,25)8-9-4-2-1-3-5-9/h1-7,19-20H,8H2,(H,22,23)(H,17,18,21)
InChIKey
SDJUFSKMYOFJSS-UHFFFAOYSA-N
Compound name
2-[3-(benzylsulfonylamino)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

407.02457 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03185 188.7
[M+Na]+ 430.01379 196.6
[M-H]- 406.01729 192.6
[M+NH4]+ 425.05839 196.3
[M+K]+ 445.98773 189.3
[M+H-H2O]+ 390.02183 181.7
[M+HCOO]- 452.02277 197.4
[M+CH3COO]- 466.03842 211.7
[M+Na-2H]- 427.99924 189.7
[M]+ 407.02402 190.8
[M]- 407.02512 190.8
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.