CID 506842

1h-indole-2-carboxylic acid, 3-(phenylsulfonyl)-, ethyl ester

Structural Information

Molecular Formula
C17H15NO4S
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N1)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H15NO4S/c1-2-22-17(19)15-16(13-10-6-7-11-14(13)18-15)23(20,21)12-8-4-3-5-9-12/h3-11,18H,2H2,1H3
InChIKey
YZXUMFYPHQKYIU-UHFFFAOYSA-N
Compound name
ethyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

329.07217 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07945 175.4
[M+Na]+ 352.06139 185.2
[M-H]- 328.06489 181.5
[M+NH4]+ 347.10599 190.7
[M+K]+ 368.03533 180.0
[M+H-H2O]+ 312.06943 168.7
[M+HCOO]- 374.07037 191.9
[M+CH3COO]- 388.08602 201.0
[M+Na-2H]- 350.04684 178.8
[M]+ 329.07162 180.9
[M]- 329.07272 180.9
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.