CID 3087366

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

Structural Information

Molecular Formula
C20H21NO5S
SMILES
CC1=CC=CC=C1S(=O)(=O)NC2CC3=C(C2)C=C(C=C3)C(=O)CCC(=O)O
InChI
InChI=1S/C20H21NO5S/c1-13-4-2-3-5-19(13)27(25,26)21-17-11-14-6-7-15(10-16(14)12-17)18(22)8-9-20(23)24/h2-7,10,17,21H,8-9,11-12H2,1H3,(H,23,24)
InChIKey
MFJJKVJKVBKULO-UHFFFAOYSA-N
Compound name
4-[2-[(2-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.11404 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12132 189.7
[M+Na]+ 410.10326 195.2
[M-H]- 386.10676 195.6
[M+NH4]+ 405.14786 203.0
[M+K]+ 426.07720 190.7
[M+H-H2O]+ 370.11130 183.2
[M+HCOO]- 432.11224 203.6
[M+CH3COO]- 446.12789 217.2
[M+Na-2H]- 408.08871 189.7
[M]+ 387.11349 192.8
[M]- 387.11459 192.8
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

patents stripe