CID 135434726

5,6-dihydroxy-2-[4-({[(3-nitrophenyl)sulfonyl]amino}carbonylamino)(3-thienyl)]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H11N5O9S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC(=O)NC2=CSC=C2C3=NC(=C(C(=O)N3)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H11N5O9S2/c22-12-11(15(24)25)18-13(19-14(12)23)9-5-31-6-10(9)17-16(26)20-32(29,30)8-3-1-2-7(4-8)21(27)28/h1-6,22H,(H,24,25)(H2,17,20,26)(H,18,19,23)
InChIKey
ZLFMQRSTMBEPOD-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[4-[(3-nitrophenyl)sulfonylcarbamoylamino]thiophen-3-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.99982 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.00710 196.4
[M+Na]+ 503.98904 199.0
[M-H]- 479.99254 199.9
[M+NH4]+ 499.03364 198.5
[M+K]+ 519.96298 189.3
[M+H-H2O]+ 463.99708 192.5
[M+HCOO]- 525.99802 205.5
[M+CH3COO]- 540.01367 219.9
[M+Na-2H]- 501.97449 202.8
[M]+ 480.99927 194.5
[M]- 481.00037 194.5
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.