CID 491349

Chembl155301

Structural Information

Molecular Formula
C25H24F2N2O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=C(C(=CC=C4)F)F
InChI
InChI=1S/C25H24F2N2O3/c1-17-23(16-31-22-10-2-7-19(26)25(22)27)32-21-9-3-8-20(24(17)21)30-13-5-12-29-15-18-6-4-11-28-14-18/h2-4,6-11,14,29H,5,12-13,15-16H2,1H3
InChIKey
TTWYRLBZSORCIS-UHFFFAOYSA-N
Compound name
3-[[2-[(2,3-difluorophenoxy)methyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

438.1755 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.18278 206.2
[M+Na]+ 461.16472 214.9
[M-H]- 437.16822 214.0
[M+NH4]+ 456.20932 215.4
[M+K]+ 477.13866 209.1
[M+H-H2O]+ 421.17276 193.5
[M+HCOO]- 483.17370 226.9
[M+CH3COO]- 497.18935 215.5
[M+Na-2H]- 459.15017 207.9
[M]+ 438.17495 211.7
[M]- 438.17605 211.7
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.