CID 507298

Chembl312644

Structural Information

Molecular Formula
C18H16ClNO4S
SMILES
CC(C)OC(=O)C1=CN(C2=C1C=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H16ClNO4S/c1-12(2)24-18(21)16-11-20(17-10-13(19)8-9-15(16)17)25(22,23)14-6-4-3-5-7-14/h3-12H,1-2H3
InChIKey
VGJAQDOOFNDDEH-UHFFFAOYSA-N
Compound name
propan-2-yl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.04886 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05614 185.2
[M+Na]+ 400.03808 196.0
[M-H]- 376.04158 192.9
[M+NH4]+ 395.08268 200.3
[M+K]+ 416.01202 190.7
[M+H-H2O]+ 360.04612 179.0
[M+HCOO]- 422.04706 197.1
[M+CH3COO]- 436.06271 211.9
[M+Na-2H]- 398.02353 186.5
[M]+ 377.04831 194.8
[M]- 377.04941 194.8
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

No patent data available for this compound.