CID 135434535

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

Structural Information

Molecular Formula
C17H10N4O5S
SMILES
C1=CC(=CC(=C1)C(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O)C#N
InChI
InChI=1S/C17H10N4O5S/c18-7-8-2-1-3-9(6-8)15(23)19-10-4-5-27-13(10)14-20-11(17(25)26)12(22)16(24)21-14/h1-6,22H,(H,19,23)(H,25,26)(H,20,21,24)
InChIKey
SSLVLINWEJCUOJ-UHFFFAOYSA-N
Compound name
2-[3-[(3-cyanobenzoyl)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

382.0372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04448 195.9
[M+Na]+ 405.02642 205.5
[M-H]- 381.02992 198.8
[M+NH4]+ 400.07102 203.1
[M+K]+ 421.00036 199.1
[M+H-H2O]+ 365.03446 180.9
[M+HCOO]- 427.03540 206.0
[M+CH3COO]- 441.05105 220.2
[M+Na-2H]- 403.01187 192.9
[M]+ 382.03665 191.1
[M]- 382.03775 191.1
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.