CID 135434450

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

Structural Information

Molecular Formula
C16H13N3O6S2
SMILES
C1=CSC=C1CCOC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C16H13N3O6S2/c20-11-10(15(22)23)18-13(19-14(11)21)12-9(3-6-27-12)17-16(24)25-4-1-8-2-5-26-7-8/h2-3,5-7,20H,1,4H2,(H,17,24)(H,22,23)(H,18,19,21)
InChIKey
YNEMRXAHIZENGG-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[3-(2-thiophen-3-ylethoxycarbonylamino)thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.02457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03185 188.3
[M+Na]+ 430.01379 196.7
[M-H]- 406.01729 193.5
[M+NH4]+ 425.05839 198.4
[M+K]+ 445.98773 190.8
[M+H-H2O]+ 390.02183 182.1
[M+HCOO]- 452.02277 199.9
[M+CH3COO]- 466.03842 211.0
[M+Na-2H]- 427.99924 185.6
[M]+ 407.02402 193.6
[M]- 407.02512 193.6
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.