CID 87667694

Dtxsid901009387

Structural Information

Molecular Formula
C16H11ClF6N2O2
SMILES
C1=CC=C(C(=C1)C(=O)NCC(C2=C(C=C(C=N2)C(F)(F)F)Cl)O)C(F)(F)F
InChI
InChI=1S/C16H11ClF6N2O2/c17-11-5-8(15(18,19)20)6-24-13(11)12(26)7-25-14(27)9-3-1-2-4-10(9)16(21,22)23/h1-6,12,26H,7H2,(H,25,27)
InChIKey
LZWQFTDQXOXRHG-UHFFFAOYSA-N
Compound name
N-[2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-hydroxyethyl]-2-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10
Patents

412.04132 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.04860 183.7
[M+Na]+ 435.03054 192.6
[M-H]- 411.03404 180.5
[M+NH4]+ 430.07514 192.8
[M+K]+ 451.00448 185.5
[M+H-H2O]+ 395.03858 171.5
[M+HCOO]- 457.03952 190.2
[M+CH3COO]- 471.05517 220.5
[M+Na-2H]- 433.01599 184.3
[M]+ 412.04077 177.7
[M]- 412.04187 177.7
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