CID 9928044

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarboxylic acid

Structural Information

Molecular Formula
C20H22FNO3
SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H22FNO3/c1-22(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,24)
InChIKey
GECQEQCYCDJXJC-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

343.1584 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16568 181.6
[M+Na]+ 366.14762 188.4
[M-H]- 342.15112 188.5
[M+NH4]+ 361.19222 198.0
[M+K]+ 382.12156 185.7
[M+H-H2O]+ 326.15566 173.6
[M+HCOO]- 388.15660 200.9
[M+CH3COO]- 402.17225 215.5
[M+Na-2H]- 364.13307 183.2
[M]+ 343.15785 183.6
[M]- 343.15895 183.6
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