CID 16051676

Schembl4324677

Structural Information

Molecular Formula
C15H16ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SC3CCC3
InChI
InChI=1S/C15H16ClNO2S/c1-2-19-15(18)13-14(20-10-4-3-5-10)11-8-9(16)6-7-12(11)17-13/h6-8,10,17H,2-5H2,1H3
InChIKey
QJZCEZWRSWKKDW-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclobutylsulfanyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.05902 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06630 161.2
[M+Na]+ 332.04824 169.2
[M-H]- 308.05174 166.2
[M+NH4]+ 327.09284 172.2
[M+K]+ 348.02218 166.2
[M+H-H2O]+ 292.05628 150.1
[M+HCOO]- 354.05722 171.4
[M+CH3COO]- 368.07287 201.8
[M+Na-2H]- 330.03369 160.8
[M]+ 309.05847 175.4
[M]- 309.05957 175.4
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