CID 506834

1h-indole-3-carboxylic acid, 6-chloro-1-(phenylsulfonyl)-, ethyl ester

Structural Information

Molecular Formula
C17H14ClNO4S
SMILES
CCOC(=O)C1=CN(C2=C1C=CC(=C2)Cl)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14ClNO4S/c1-2-23-17(20)15-11-19(16-10-12(18)8-9-14(15)16)24(21,22)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKey
YEYCNYWHDPWSBX-UHFFFAOYSA-N
Compound name
ethyl 1-(benzenesulfonyl)-6-chloroindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

363.0332 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.04048 181.7
[M+Na]+ 386.02242 193.4
[M-H]- 362.02592 189.6
[M+NH4]+ 381.06702 197.5
[M+K]+ 401.99636 187.7
[M+H-H2O]+ 346.03046 175.5
[M+HCOO]- 408.03140 195.0
[M+CH3COO]- 422.04705 208.1
[M+Na-2H]- 384.00787 184.4
[M]+ 363.03265 191.5
[M]- 363.03375 191.5
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

No patent data available for this compound.