CID 510759

4-[3-[(5-chloro-2-methoxy-phenyl)sulfonylamino]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H14ClNO7S
SMILES
COC1=C(C=C(C=C1)Cl)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H14ClNO7S/c1-26-15-6-5-11(18)8-16(15)27(24,25)19-12-4-2-3-10(7-12)13(20)9-14(21)17(22)23/h2-8,19H,9H2,1H3,(H,22,23)
InChIKey
PXXIYNGHWUPGSM-UHFFFAOYSA-N
Compound name
4-[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.01794 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.02522 185.1
[M+Na]+ 434.00716 191.6
[M-H]- 410.01066 190.9
[M+NH4]+ 429.05176 195.2
[M+K]+ 449.98110 187.6
[M+H-H2O]+ 394.01520 178.6
[M+HCOO]- 456.01614 196.1
[M+CH3COO]- 470.03179 218.6
[M+Na-2H]- 431.99261 185.8
[M]+ 411.01739 192.5
[M]- 411.01849 192.5
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.