CID 510754

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

Structural Information

Molecular Formula
C17H14ClNO6S
SMILES
CC1=C(C=CC=C1Cl)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14ClNO6S/c1-10-13(18)6-3-7-16(10)26(24,25)19-12-5-2-4-11(8-12)14(20)9-15(21)17(22)23/h2-8,19H,9H2,1H3,(H,22,23)
InChIKey
ZGLGSIHBZYVPFT-UHFFFAOYSA-N
Compound name
4-[3-[(3-chloro-2-methylphenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.02304 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03032 182.7
[M+Na]+ 418.01226 189.6
[M-H]- 394.01576 188.6
[M+NH4]+ 413.05686 193.7
[M+K]+ 433.98620 184.8
[M+H-H2O]+ 378.02030 176.5
[M+HCOO]- 440.02124 193.5
[M+CH3COO]- 454.03689 216.4
[M+Na-2H]- 415.99771 183.1
[M]+ 395.02249 188.8
[M]- 395.02359 188.8
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.