CID 510715

4-[3-[(2-bromophenyl)sulfonylamino]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C16H12BrNO6S
SMILES
C1=CC=C(C(=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)Br
InChI
InChI=1S/C16H12BrNO6S/c17-12-6-1-2-7-15(12)25(23,24)18-11-5-3-4-10(8-11)13(19)9-14(20)16(21)22/h1-8,18H,9H2,(H,21,22)
InChIKey
OXLLXVSRHDXRAK-UHFFFAOYSA-N
Compound name
4-[3-[(2-bromophenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.95688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.96416 175.3
[M+Na]+ 447.94610 183.7
[M-H]- 423.94960 182.7
[M+NH4]+ 442.99070 187.6
[M+K]+ 463.92004 171.8
[M+H-H2O]+ 407.95414 173.4
[M+HCOO]- 469.95508 188.5
[M+CH3COO]- 483.97073 216.5
[M+Na-2H]- 445.93155 178.6
[M]+ 424.95633 196.3
[M]- 424.95743 196.3
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.