CID 89663273

1445790-55-5

Structural Information

Molecular Formula
C18H16F4N2O4S
SMILES
C1CN(CCC1O)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=CC(=C(C(=C3)F)F)F)F
InChI
InChI=1S/C18H16F4N2O4S/c19-13-2-1-10(18(26)23-11-8-14(20)17(22)15(21)9-11)7-16(13)29(27,28)24-5-3-12(25)4-6-24/h1-2,7-9,12,25H,3-6H2,(H,23,26)
InChIKey
KKMFSVNFPUPGCA-UHFFFAOYSA-N
Compound name
4-fluoro-3-(4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

1402
Patents

432.0767 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.08398 193.3
[M+Na]+ 455.06592 200.8
[M-H]- 431.06942 195.0
[M+NH4]+ 450.11052 200.7
[M+K]+ 471.03986 194.1
[M+H-H2O]+ 415.07396 181.0
[M+HCOO]- 477.07490 200.7
[M+CH3COO]- 491.09055 225.0
[M+Na-2H]- 453.05137 190.4
[M]+ 432.07615 187.7
[M]- 432.07725 187.7
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