CID 16051879

Schembl4310041

Structural Information

Molecular Formula
C18H22ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CC3CCCCC3
InChI
InChI=1S/C18H22ClNO4S/c1-2-24-18(21)16-17(14-10-13(19)8-9-15(14)20-16)25(22,23)11-12-6-4-3-5-7-12/h8-10,12,20H,2-7,11H2,1H3
InChIKey
KXLKNMJFIGNYQR-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(cyclohexylmethylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

383.0958 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10308 188.0
[M+Na]+ 406.08502 195.7
[M-H]- 382.08852 192.9
[M+NH4]+ 401.12962 202.1
[M+K]+ 422.05896 189.5
[M+H-H2O]+ 366.09306 182.2
[M+HCOO]- 428.09400 195.2
[M+CH3COO]- 442.10965 209.8
[M+Na-2H]- 404.07047 187.4
[M]+ 383.09525 192.2
[M]- 383.09635 192.2
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