CID 135434716

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

Structural Information

Molecular Formula
C16H10ClN3O5S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)Cl
InChI
InChI=1S/C16H10ClN3O5S/c17-9-4-2-1-3-7(9)14(22)18-10-6-26-5-8(10)13-19-11(16(24)25)12(21)15(23)20-13/h1-6,21H,(H,18,22)(H,24,25)(H,19,20,23)
InChIKey
MWZCVWWTPFBOKC-UHFFFAOYSA-N
Compound name
2-[4-[(2-chlorobenzoyl)amino]thiophen-3-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.00296 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.01024 182.8
[M+Na]+ 413.99218 192.1
[M-H]- 389.99568 188.0
[M+NH4]+ 409.03678 192.3
[M+K]+ 429.96612 185.1
[M+H-H2O]+ 374.00022 175.9
[M+HCOO]- 436.00116 192.6
[M+CH3COO]- 450.01681 210.5
[M+Na-2H]- 411.97763 181.3
[M]+ 391.00241 186.1
[M]- 391.00351 186.1
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.