CID 44409

3-chloro-4-((dimethylamino)methyl)-2-phenyl-5-benzofuranol hydrochloride

Structural Information

Molecular Formula
C17H16ClNO2
SMILES
CN(C)CC1=C(C=CC2=C1C(=C(O2)C3=CC=CC=C3)Cl)O
InChI
InChI=1S/C17H16ClNO2/c1-19(2)10-12-13(20)8-9-14-15(12)16(18)17(21-14)11-6-4-3-5-7-11/h3-9,20H,10H2,1-2H3
InChIKey
LFXJTSSRPKAEAD-UHFFFAOYSA-N
Compound name
3-chloro-4-[(dimethylamino)methyl]-2-phenyl-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.08694 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09422 169.3
[M+Na]+ 324.07616 180.3
[M-H]- 300.07966 178.7
[M+NH4]+ 319.12076 187.2
[M+K]+ 340.05010 175.9
[M+H-H2O]+ 284.08420 163.0
[M+HCOO]- 346.08514 189.5
[M+CH3COO]- 360.10079 182.7
[M+Na-2H]- 322.06161 173.5
[M]+ 301.08639 176.5
[M]- 301.08749 176.5
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.