CID 135434608

5,6-dihydroxy-2-[3-({n-[(3-nitro(2-thienyl))carbonyl]carbamoyl}amino)(2-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C15H9N5O8S2
SMILES
C1=CSC(=C1NC(=O)NC(=O)C2=C(C=CS2)[N+](=O)[O-])C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C15H9N5O8S2/c21-8-7(14(24)25)17-11(18-12(8)22)9-5(1-3-29-9)16-15(26)19-13(23)10-6(20(27)28)2-4-30-10/h1-4,21H,(H,24,25)(H,17,18,22)(H2,16,19,23,26)
InChIKey
NAJQUKXBXLBQDK-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[(3-nitrothiophene-2-carbonyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.98926 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.99654 191.9
[M+Na]+ 473.97848 196.0
[M-H]- 449.98198 196.9
[M+NH4]+ 469.02308 197.7
[M+K]+ 489.95242 186.9
[M+H-H2O]+ 433.98652 189.0
[M+HCOO]- 495.98746 203.8
[M+CH3COO]- 510.00311 214.6
[M+Na-2H]- 471.96393 194.0
[M]+ 450.98871 191.6
[M]- 450.98981 191.6
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.