CID 16051782

Schembl4313647

Structural Information

Molecular Formula
C16H18ClNO4S
SMILES
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)S(=O)(=O)CC3CCC3
InChI
InChI=1S/C16H18ClNO4S/c1-2-22-16(19)14-15(23(20,21)9-10-4-3-5-10)12-8-11(17)6-7-13(12)18-14/h6-8,10,18H,2-5,9H2,1H3
InChIKey
ZEKDJGUWMFRNNR-UHFFFAOYSA-N
Compound name
ethyl 5-chloro-3-(cyclobutylmethylsulfonyl)-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

355.0645 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.07178 173.3
[M+Na]+ 378.05372 180.7
[M-H]- 354.05722 178.3
[M+NH4]+ 373.09832 182.1
[M+K]+ 394.02766 178.2
[M+H-H2O]+ 338.06176 162.2
[M+HCOO]- 400.06270 182.1
[M+CH3COO]- 414.07835 207.7
[M+Na-2H]- 376.03917 173.5
[M]+ 355.06395 188.5
[M]- 355.06505 188.5
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