CID 494323

Chembl335682

Structural Information

Molecular Formula
C20H19NO4S
SMILES
CC(CSC(=O)C1=CC=CC=C1)C(=O)N2C(CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)
InChIKey
YTQUHORAJYMUKY-UHFFFAOYSA-N
Compound name
1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

369.1035 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.110776 187.4
[M+Na]+ 392.092718 192.3
[M-H]- 368.096224 191.9
[M+NH4]+ 387.137323 200.3
[M+K]+ 408.066658 188.2
[M+H-H2O]+ 352.100760 180.3
[M+HCOO]- 414.101701 198.4
[M+CH3COO]- 428.117351 211.9
[M+Na-2H]- 390.078166 183.7
[M]+ 369.10295142 189.8
[M]- 369.10404858 189.8
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