CID 16051781

Schembl4310444

Structural Information

Molecular Formula
C17H20ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SC3CCCCC3
InChI
InChI=1S/C17H20ClNO2S/c1-2-21-17(20)15-16(22-12-6-4-3-5-7-12)13-10-11(18)8-9-14(13)19-15/h8-10,12,19H,2-7H2,1H3
InChIKey
MWTSTPKLRXHFJJ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclohexylsulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

337.09033 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09761 176.9
[M+Na]+ 360.07955 184.8
[M-H]- 336.08305 181.7
[M+NH4]+ 355.12415 193.1
[M+K]+ 376.05349 178.1
[M+H-H2O]+ 320.08759 170.8
[M+HCOO]- 382.08853 185.3
[M+CH3COO]- 396.10418 187.0
[M+Na-2H]- 358.06500 175.2
[M]+ 337.08978 179.8
[M]- 337.09088 179.8
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

patents stripe