CID 135434211

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

Structural Information

Molecular Formula
C19H15N3O6S
SMILES
C1=CC=C(C=C1)/C=C/S(=O)(=O)NC2=CC=CC=C2C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C19H15N3O6S/c23-16-15(19(25)26)20-17(21-18(16)24)13-8-4-5-9-14(13)22-29(27,28)11-10-12-6-2-1-3-7-12/h1-11,22-23H,(H,25,26)(H,20,21,24)/b11-10+
InChIKey
SQCHNSFTKVLVTM-ZHACJKMWSA-N
Compound name
5-hydroxy-6-oxo-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.06815 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07543 193.1
[M+Na]+ 436.05737 200.1
[M-H]- 412.06087 196.8
[M+NH4]+ 431.10197 198.0
[M+K]+ 452.03131 192.8
[M+H-H2O]+ 396.06541 183.6
[M+HCOO]- 458.06635 205.1
[M+CH3COO]- 472.08200 215.6
[M+Na-2H]- 434.04282 195.9
[M]+ 413.06760 193.3
[M]- 413.06870 193.3
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.