CID 16051786

Schembl4317805

Structural Information

Molecular Formula
C15H16ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CC3CC3
InChI
InChI=1S/C15H16ClNO4S/c1-2-21-15(18)13-14(22(19,20)8-9-3-4-9)11-7-10(16)5-6-12(11)17-13/h5-7,9,17H,2-4,8H2,1H3
InChIKey
ANSPLGZBEVNJQI-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(cyclopropylmethylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

341.04886 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05614 171.4
[M+Na]+ 364.03808 183.1
[M-H]- 340.04158 177.7
[M+NH4]+ 359.08268 182.8
[M+K]+ 380.01202 176.0
[M+H-H2O]+ 324.04612 166.4
[M+HCOO]- 386.04706 182.7
[M+CH3COO]- 400.06271 204.7
[M+Na-2H]- 362.02353 172.9
[M]+ 341.04831 181.7
[M]- 341.04941 181.7
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