CID 506830

Chembl82992

Structural Information

Molecular Formula
C18H16ClNO4S
SMILES
CCOC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=C(C=C3)C)C=C(C=C2)Cl
InChI
InChI=1S/C18H16ClNO4S/c1-3-24-18(21)17-10-13-6-7-14(19)11-16(13)20(17)25(22,23)15-8-4-12(2)5-9-15/h4-11H,3H2,1-2H3
InChIKey
DDAOAVIQFKIWCR-UHFFFAOYSA-N
Compound name
ethyl 6-chloro-1-(4-methylphenyl)sulfonylindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

377.04886 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05614 185.9
[M+Na]+ 400.03808 197.9
[M-H]- 376.04158 193.9
[M+NH4]+ 395.08268 201.4
[M+K]+ 416.01202 192.1
[M+H-H2O]+ 360.04612 179.7
[M+HCOO]- 422.04706 198.8
[M+CH3COO]- 436.06271 212.3
[M+Na-2H]- 398.02353 187.4
[M]+ 377.04831 196.4
[M]- 377.04941 196.4
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.