CID 135434275

2-(2-{[(3-chlorobenzo[b]thiophen-2-yl)sulfonyl]amino}phenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C19H12ClN3O6S2
SMILES
C1=CC=C(C(=C1)C2=NC(=C(C(=O)N2)O)C(=O)O)NS(=O)(=O)C3=C(C4=CC=CC=C4S3)Cl
InChI
InChI=1S/C19H12ClN3O6S2/c20-13-10-6-2-4-8-12(10)30-19(13)31(28,29)23-11-7-3-1-5-9(11)16-21-14(18(26)27)15(24)17(25)22-16/h1-8,23-24H,(H,26,27)(H,21,22,25)
InChIKey
IIVHGPRBCPVWQP-UHFFFAOYSA-N
Compound name
2-[2-[(3-chloro-1-benzothiophen-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

476.9856 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.99288 201.6
[M+Na]+ 499.97482 212.3
[M-H]- 475.97832 207.6
[M+NH4]+ 495.01942 208.9
[M+K]+ 515.94876 204.2
[M+H-H2O]+ 459.98286 196.1
[M+HCOO]- 521.98380 206.2
[M+CH3COO]- 535.99945 209.9
[M+Na-2H]- 497.96027 204.6
[M]+ 476.98505 208.4
[M]- 476.98615 208.4
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.