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

1
Patents

340.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.165976 182.1
[M+Na]+ 363.147918 192.9
[M-H]- 339.151424 187.5
[M+NH4]+ 358.192523 197.2
[M+K]+ 379.121858 186.0
[M+H-H2O]+ 323.155960 167.7
[M+HCOO]- 385.156901 198.6
[M+CH3COO]- 399.172551 224.3
[M+Na-2H]- 361.133366 183.6
[M]+ 340.15815142 178.8
[M]- 340.15924858 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