CID 135434216

2-[2-[[4-(benzenesulfonyl)-2-thienyl]sulfonylamino]phenyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C21H15N3O8S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CSC(=C2)S(=O)(=O)NC3=CC=CC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C21H15N3O8S3/c25-18-17(21(27)28)22-19(23-20(18)26)14-8-4-5-9-15(14)24-35(31,32)16-10-13(11-33-16)34(29,30)12-6-2-1-3-7-12/h1-11,24-25H,(H,27,28)(H,22,23,26)
InChIKey
STCGHJWRXCAHDL-UHFFFAOYSA-N
Compound name
2-[2-[[4-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.00214 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.00942 218.2
[M+Na]+ 555.99136 224.6
[M-H]- 531.99486 223.6
[M+NH4]+ 551.03596 219.9
[M+K]+ 571.96530 216.1
[M+H-H2O]+ 515.99940 211.3
[M+HCOO]- 578.00034 220.6
[M+CH3COO]- 592.01599 232.1
[M+Na-2H]- 553.97681 222.4
[M]+ 533.00159 219.7
[M]- 533.00269 219.7
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.