CID 3055241

72133-68-7

Structural Information

Molecular Formula
C22H16F3NO3
SMILES
C1CC2=C(C1)C=C(C=C2)OC(=O)C3=NC=C(C=C3)OC4=CC=CC=C4C(F)(F)F
InChI
InChI=1S/C22H16F3NO3/c23-22(24,25)18-6-1-2-7-20(18)28-17-10-11-19(26-13-17)21(27)29-16-9-8-14-4-3-5-15(14)12-16/h1-2,6-13H,3-5H2
InChIKey
LGCFVPXBRQKZHS-UHFFFAOYSA-N
Compound name
2,3-dihydro-1H-inden-5-yl 5-[2-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.10822 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11550 192.5
[M+Na]+ 422.09744 200.1
[M-H]- 398.10094 198.0
[M+NH4]+ 417.14204 204.2
[M+K]+ 438.07138 194.2
[M+H-H2O]+ 382.10548 180.3
[M+HCOO]- 444.10642 208.0
[M+CH3COO]- 458.12207 219.0
[M+Na-2H]- 420.08289 193.5
[M]+ 399.10767 190.5
[M]- 399.10877 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.