CID 219052

146731-14-8

Structural Information

Molecular Formula
C18H18ClNO4S
SMILES
C1C(CC2=C1C=CC(=C2)CC(=O)O)CNS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNO4S/c19-16-3-5-17(6-4-16)25(23,24)20-11-13-8-14-2-1-12(10-18(21)22)7-15(14)9-13/h1-7,13,20H,8-11H2,(H,21,22)
InChIKey
PNAKMOCXPDQBOS-UHFFFAOYSA-N
Compound name
2-[2-[[(4-chlorophenyl)sulfonylamino]methyl]-2,3-dihydro-1H-inden-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

56
Patents

379.0645 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07178 184.8
[M+Na]+ 402.05372 195.8
[M+NH4]+ 397.09832 191.8
[M+K]+ 418.02766 189.3
[M-H]- 378.05722 187.2
[M+Na-2H]- 400.03917 189.7
[M]+ 379.06395 187.6
[M]- 379.06505 187.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe