CID 16051788

Schembl4322676

Structural Information

Molecular Formula
C15H16ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)C3CCC3
InChI
InChI=1S/C15H16ClNO4S/c1-2-21-15(18)13-14(22(19,20)10-4-3-5-10)11-8-9(16)6-7-12(11)17-13/h6-8,10,17H,2-5H2,1H3
InChIKey
BSHCIUXFOZUQNI-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-cyclobutylsulfonyl-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

341.04886 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05614 168.7
[M+Na]+ 364.03808 176.6
[M-H]- 340.04158 174.0
[M+NH4]+ 359.08268 178.1
[M+K]+ 380.01202 174.3
[M+H-H2O]+ 324.04612 157.9
[M+HCOO]- 386.04706 177.9
[M+CH3COO]- 400.06271 204.9
[M+Na-2H]- 362.02353 169.4
[M]+ 341.04831 183.7
[M]- 341.04941 183.7
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