CID 44592290

Chembl470404

Structural Information

Molecular Formula
C19H17ClFN3O4S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)C2=C(NC3=C2C(=C(C=C3)Cl)F)C(=O)NCC(=O)N)C
InChI
InChI=1S/C19H17ClFN3O4S/c1-9-5-10(2)7-11(6-9)29(27,28)18-15-13(4-3-12(20)16(15)21)24-17(18)19(26)23-8-14(22)25/h3-7,24H,8H2,1-2H3,(H2,22,25)(H,23,26)
InChIKey
VOIBPIUMDBLMON-UHFFFAOYSA-N
Compound name
N-(2-amino-2-oxoethyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-4-fluoro-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

437.06122 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06850 198.6
[M+Na]+ 460.05044 208.9
[M-H]- 436.05394 203.5
[M+NH4]+ 455.09504 210.0
[M+K]+ 476.02438 201.7
[M+H-H2O]+ 420.05848 191.8
[M+HCOO]- 482.05942 208.9
[M+CH3COO]- 496.07507 228.4
[M+Na-2H]- 458.03589 197.5
[M]+ 437.06067 204.0
[M]- 437.06177 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.