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

literature stripe

Patent stripe

patents stripe