CID 510777

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

Structural Information

Molecular Formula
C18H16ClNO6S
SMILES
CC1=CC(=C(C=C1Cl)C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H16ClNO6S/c1-10-7-17(11(2)6-14(10)19)27(25,26)20-13-5-3-4-12(8-13)15(21)9-16(22)18(23)24/h3-8,20H,9H2,1-2H3,(H,23,24)
InChIKey
CJMWFLGOYNEPHI-UHFFFAOYSA-N
Compound name
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.0387 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.04598 186.4
[M+Na]+ 432.02792 193.7
[M-H]- 408.03142 192.5
[M+NH4]+ 427.07252 197.1
[M+K]+ 448.00186 188.8
[M+H-H2O]+ 392.03596 180.2
[M+HCOO]- 454.03690 196.8
[M+CH3COO]- 468.05255 220.6
[M+Na-2H]- 430.01337 185.7
[M]+ 409.03815 193.2
[M]- 409.03925 193.2
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.