CID 16051878

Schembl4311009

Structural Information

Molecular Formula
C17H20ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)C3CCCCC3
InChI
InChI=1S/C17H20ClNO4S/c1-2-23-17(20)15-16(13-10-11(18)8-9-14(13)19-15)24(21,22)12-6-4-3-5-7-12/h8-10,12,19H,2-7H2,1H3
InChIKey
PGGYEORJJDZKFM-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclohexylsulfonyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

369.08017 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.08745 183.6
[M+Na]+ 392.06939 191.8
[M-H]- 368.07289 188.7
[M+NH4]+ 387.11399 198.3
[M+K]+ 408.04333 185.8
[M+H-H2O]+ 352.07743 178.0
[M+HCOO]- 414.07837 191.2
[M+CH3COO]- 428.09402 206.9
[M+Na-2H]- 390.05484 183.5
[M]+ 369.07962 187.5
[M]- 369.08072 187.5
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