CID 506886

40899-92-1

Structural Information

Molecular Formula
C17H15NO4S
SMILES
CCOC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H15NO4S/c1-2-22-17(19)16-12-13-8-6-7-11-15(13)18(16)23(20,21)14-9-4-3-5-10-14/h3-12H,2H2,1H3
InChIKey
GOOXLJLBPRDYSB-UHFFFAOYSA-N
Compound name
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

52
Patents

329.07217 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07945 175.7
[M+Na]+ 352.06139 185.9
[M-H]- 328.06489 183.1
[M+NH4]+ 347.10599 191.7
[M+K]+ 368.03533 181.5
[M+H-H2O]+ 312.06943 168.6
[M+HCOO]- 374.07037 193.6
[M+CH3COO]- 388.08602 203.3
[M+Na-2H]- 350.04684 179.3
[M]+ 329.07162 182.9
[M]- 329.07272 182.9
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