CID 11267809

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-3-hydroxy-5-isobenzofurancarbonitrile

Structural Information

Molecular Formula
C20H21FN2O2
SMILES
CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(O1)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H21FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12,19,24H,3,10-11H2,1-2H3
InChIKey
LJPQJFHBFOOIHE-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-hydroxy-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

340.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16598 182.1
[M+Na]+ 363.14792 192.9
[M-H]- 339.15142 187.5
[M+NH4]+ 358.19252 197.2
[M+K]+ 379.12186 186.0
[M+H-H2O]+ 323.15596 167.7
[M+HCOO]- 385.15690 198.6
[M+CH3COO]- 399.17255 224.3
[M+Na-2H]- 361.13337 183.6
[M]+ 340.15815 178.8
[M]- 340.15925 178.8
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

patents stripe