CID 16051787

Schembl4317496

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CCC3CC3
InChI
InChI=1S/C16H18ClNO4S/c1-2-22-16(19)14-15(23(20,21)8-7-10-3-4-10)12-9-11(17)5-6-13(12)18-14/h5-6,9-10,18H,2-4,7-8H2,1H3
InChIKey
AZAZHHPVLIPOTH-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(2-cyclopropylethylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

355.0645 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 175.5
[M+Na]+ 378.05372 186.8
[M-H]- 354.05722 181.6
[M+NH4]+ 373.09832 186.3
[M+K]+ 394.02766 179.5
[M+H-H2O]+ 338.06176 170.3
[M+HCOO]- 400.06270 186.5
[M+CH3COO]- 414.07835 207.5
[M+Na-2H]- 376.03917 176.6
[M]+ 355.06395 186.1
[M]- 355.06505 186.1
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