CID 15950605

Schembl4318460

Structural Information

Molecular Formula
C16H18ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCC3CCC3
InChI
InChI=1S/C16H18ClNO2S/c1-2-20-16(19)14-15(21-9-10-4-3-5-10)12-8-11(17)6-7-13(12)18-14/h6-8,10,18H,2-5,9H2,1H3
InChIKey
JHGREOAOUZRCIZ-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(cyclobutylmethylsulfanyl)-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 165.7
[M+Na]+ 346.06390 173.3
[M-H]- 322.06740 170.6
[M+NH4]+ 341.10850 176.2
[M+K]+ 362.03784 170.0
[M+H-H2O]+ 306.07194 154.5
[M+HCOO]- 368.07288 175.6
[M+CH3COO]- 382.08853 204.6
[M+Na-2H]- 344.04935 164.8
[M]+ 323.07413 180.2
[M]- 323.07523 180.2
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