CID 135434663

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

Structural Information

Molecular Formula
C17H14N4O6S
SMILES
COC1=CC=CC(=C1)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C17H14N4O6S/c1-27-9-4-2-3-8(5-9)18-17(26)19-11-7-28-6-10(11)14-20-12(16(24)25)13(22)15(23)21-14/h2-7,22H,1H3,(H,24,25)(H2,18,19,26)(H,20,21,23)
InChIKey
CEOGHNWPSWYFGT-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(3-methoxyphenyl)carbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.06342 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.07070 187.7
[M+Na]+ 425.05264 194.4
[M-H]- 401.05614 192.4
[M+NH4]+ 420.09724 195.1
[M+K]+ 441.02658 189.3
[M+H-H2O]+ 385.06068 179.1
[M+HCOO]- 447.06162 202.7
[M+CH3COO]- 461.07727 217.2
[M+Na-2H]- 423.03809 187.2
[M]+ 402.06287 189.5
[M]- 402.06397 189.5
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.