CID 3087370

114149-53-0

Structural Information

Molecular Formula
C19H20ClNO4S
SMILES
C1C(CC2=C1C=CC(=C2)CCCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNO4S/c20-16-6-8-18(9-7-16)26(24,25)21-17-11-14-5-4-13(10-15(14)12-17)2-1-3-19(22)23/h4-10,17,21H,1-3,11-12H2,(H,22,23)
InChIKey
SYJTYZKWYGESQH-UHFFFAOYSA-N
Compound name
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

393.08017 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08745 190.3
[M+Na]+ 416.06939 197.5
[M-H]- 392.07289 196.6
[M+NH4]+ 411.11399 204.8
[M+K]+ 432.04333 191.0
[M+H-H2O]+ 376.07743 184.8
[M+HCOO]- 438.07837 200.9
[M+CH3COO]- 452.09402 215.4
[M+Na-2H]- 414.05484 191.1
[M]+ 393.07962 195.3
[M]- 393.08072 195.3
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