CID 510776

2,4-dioxo-4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]butanoic acid

Structural Information

Molecular Formula
C19H19NO6S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)C
InChI
InChI=1S/C19H19NO6S/c1-11-7-12(2)18(13(3)8-11)27(25,26)20-15-6-4-5-14(9-15)16(21)10-17(22)19(23)24/h4-9,20H,10H2,1-3H3,(H,23,24)
InChIKey
WJJGGNUFKSPNIY-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.09332 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10060 186.3
[M+Na]+ 412.08254 192.4
[M-H]- 388.08604 191.8
[M+NH4]+ 407.12714 196.7
[M+K]+ 428.05648 188.8
[M+H-H2O]+ 372.09058 178.6
[M+HCOO]- 434.09152 200.6
[M+CH3COO]- 448.10717 220.1
[M+Na-2H]- 410.06799 185.2
[M]+ 389.09277 191.0
[M]- 389.09387 191.0
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.