CID 3087365

4-(2-p-chlorobenzenesulphonamido-indan-5-yl)-4-oxobutyric acid

Structural Information

Molecular Formula
C19H18ClNO5S
SMILES
C1C(CC2=C1C=CC(=C2)C(=O)CCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H18ClNO5S/c20-15-3-5-17(6-4-15)27(25,26)21-16-10-12-1-2-13(9-14(12)11-16)18(22)7-8-19(23)24/h1-6,9,16,21H,7-8,10-11H2,(H,23,24)
InChIKey
AKHYZOCADBIWJR-UHFFFAOYSA-N
Compound name
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

407.05942 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06670 191.7
[M+Na]+ 430.04864 198.5
[M-H]- 406.05214 198.1
[M+NH4]+ 425.09324 205.3
[M+K]+ 446.02258 192.8
[M+H-H2O]+ 390.05668 186.5
[M+HCOO]- 452.05762 201.6
[M+CH3COO]- 466.07327 217.8
[M+Na-2H]- 428.03409 192.0
[M]+ 407.05887 196.9
[M]- 407.05997 196.9
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

patents stripe