CID 16051877

Schembl4317258

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)C3CCCC3
InChI
InChI=1S/C16H18ClNO4S/c1-2-22-16(19)14-15(23(20,21)11-5-3-4-6-11)12-9-10(17)7-8-13(12)18-14/h7-9,11,18H,2-6H2,1H3
InChIKey
HPKASEWDTLGNDG-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclopentylsulfonyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

355.0645 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 183.0
[M+Na]+ 378.05372 192.7
[M-H]- 354.05722 189.2
[M+NH4]+ 373.09832 200.3
[M+K]+ 394.02766 187.2
[M+H-H2O]+ 338.06176 178.5
[M+HCOO]- 400.06270 193.2
[M+CH3COO]- 414.07835 203.5
[M+Na-2H]- 376.03917 181.5
[M]+ 355.06395 188.9
[M]- 355.06505 188.9
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