CID 16050443

5-chloro-3-(3,3,3-trifluoro-1-methyl-propyl)sulfonyl-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C13H12ClF3N2O3S
SMILES
CC(CC(F)(F)F)S(=O)(=O)C1=C(NC2=C1C=C(C=C2)Cl)C(=O)N
InChI
InChI=1S/C13H12ClF3N2O3S/c1-6(5-13(15,16)17)23(21,22)11-8-4-7(14)2-3-9(8)19-10(11)12(18)20/h2-4,6,19H,5H2,1H3,(H2,18,20)
InChIKey
NCAXPJCLLKXHLK-UHFFFAOYSA-N
Compound name
5-chloro-3-(4,4,4-trifluorobutan-2-ylsulfonyl)-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

368.02094 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02822 174.4
[M+Na]+ 391.01016 185.0
[M-H]- 367.01366 173.2
[M+NH4]+ 386.05476 188.9
[M+K]+ 406.98410 178.5
[M+H-H2O]+ 351.01820 167.7
[M+HCOO]- 413.01914 180.5
[M+CH3COO]- 427.03479 209.6
[M+Na-2H]- 388.99561 174.8
[M]+ 368.02039 175.9
[M]- 368.02149 175.9
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