CID 16051675

Schembl4317265

Structural Information

Molecular Formula
C16H18ClNO2S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)SCCC3CC3
InChI
InChI=1S/C16H18ClNO2S/c1-2-20-16(19)14-15(21-8-7-10-3-4-10)12-9-11(17)5-6-13(12)18-14/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKey
RNQKZIKZELYFOD-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(2-cyclopropylethylsulfanyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

323.07468 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08196 166.5
[M+Na]+ 346.06390 177.7
[M-H]- 322.06740 172.4
[M+NH4]+ 341.10850 178.9
[M+K]+ 362.03784 170.2
[M+H-H2O]+ 306.07194 160.8
[M+HCOO]- 368.07288 178.6
[M+CH3COO]- 382.08853 204.5
[M+Na-2H]- 344.04935 166.6
[M]+ 323.07413 176.2
[M]- 323.07523 176.2
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