CID 91668541

I-brd9

Structural Information

Molecular Formula
C22H22F3N3O3S2
SMILES
CCN1C=C(C2=C(C1=O)C=C(S2)C(=NC3CCS(=O)(=O)CC3)N)C4=CC(=CC=C4)C(F)(F)F
InChI
InChI=1S/C22H22F3N3O3S2/c1-2-28-12-17(13-4-3-5-14(10-13)22(23,24)25)19-16(21(28)29)11-18(32-19)20(26)27-15-6-8-33(30,31)9-7-15/h3-5,10-12,15H,2,6-9H2,1H3,(H2,26,27)
InChIKey
WRUWGLUCNBMGPS-UHFFFAOYSA-N
Compound name
N'-(1,1-dioxothian-4-yl)-5-ethyl-4-oxo-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

133
Patents

497.10547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.11275 205.5
[M+Na]+ 520.09469 213.0
[M+NH4]+ 515.13929 210.6
[M+K]+ 536.06863 204.4
[M-H]- 496.09819 205.8
[M+Na-2H]- 518.08014 210.8
[M]+ 497.10492 207.2
[M]- 497.10602 207.2
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

patents stripe