CID 34613

5-benzofuranol, 4-dimethylaminomethyl-3-(p-toluoyl)-, hydrochloride

Structural Information

Molecular Formula
C19H19NO3
SMILES
CC1=CC=C(C=C1)C(=O)C2=COC3=C2C(=C(C=C3)O)CN(C)C
InChI
InChI=1S/C19H19NO3/c1-12-4-6-13(7-5-12)19(22)15-11-23-17-9-8-16(21)14(18(15)17)10-20(2)3/h4-9,11,21H,10H2,1-3H3
InChIKey
OPNNDCHFXRXAHC-UHFFFAOYSA-N
Compound name
[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.1365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 172.9
[M+Na]+ 332.12572 181.9
[M-H]- 308.12922 182.3
[M+NH4]+ 327.17032 189.2
[M+K]+ 348.09966 179.4
[M+H-H2O]+ 292.13376 165.7
[M+HCOO]- 354.13470 196.4
[M+CH3COO]- 368.15035 211.1
[M+Na-2H]- 330.11117 175.6
[M]+ 309.13595 178.5
[M]- 309.13705 178.5
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

No patent data available for this compound.