CID 16051677

Schembl4326957

Structural Information

Molecular Formula
C16H18ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SC3CCCC3
InChI
InChI=1S/C16H18ClNO2S/c1-2-20-16(19)14-15(21-11-5-3-4-6-11)12-9-10(17)7-8-13(12)18-14/h7-9,11,18H,2-6H2,1H3
InChIKey
GWXOAUBCOFWMGI-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclopentylsulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

323.07468 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08196 175.9
[M+Na]+ 346.06390 185.5
[M-H]- 322.06740 181.8
[M+NH4]+ 341.10850 194.8
[M+K]+ 362.03784 179.3
[M+H-H2O]+ 306.07194 170.8
[M+HCOO]- 368.07288 187.0
[M+CH3COO]- 382.08853 187.3
[M+Na-2H]- 344.04935 172.8
[M]+ 323.07413 180.9
[M]- 323.07523 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

patents stripe