CID 2800647

Gsk3787

Structural Information

Molecular Formula
C15H12ClF3N2O3S
SMILES
C1=CC(=CC=C1C(=O)NCCS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)Cl
InChI
InChI=1S/C15H12ClF3N2O3S/c16-12-4-1-10(2-5-12)14(22)20-7-8-25(23,24)13-6-3-11(9-21-13)15(17,18)19/h1-6,9H,7-8H2,(H,20,22)
InChIKey
JFUIMTGOQCQTPF-UHFFFAOYSA-N
Compound name
4-chloro-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

120
Patents

392.02094 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.02822 180.7
[M+Na]+ 415.01016 189.6
[M-H]- 391.01366 182.5
[M+NH4]+ 410.05476 191.6
[M+K]+ 430.98410 182.7
[M+H-H2O]+ 375.01820 170.8
[M+HCOO]- 437.01914 188.6
[M+CH3COO]- 451.03479 214.3
[M+Na-2H]- 412.99561 183.5
[M]+ 392.02039 182.1
[M]- 392.02149 182.1
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