CID 34615

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

Structural Information

Molecular Formula
C18H16ClNO3
SMILES
CN(C)CC1=C(C=CC2=C1C(=CO2)C(=O)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C18H16ClNO3/c1-20(2)9-13-15(21)7-8-16-17(13)14(10-23-16)18(22)11-3-5-12(19)6-4-11/h3-8,10,21H,9H2,1-2H3
InChIKey
MDJXCRQVZHPYTB-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08188 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08916 176.0
[M+Na]+ 352.07110 186.3
[M-H]- 328.07460 185.4
[M+NH4]+ 347.11570 192.4
[M+K]+ 368.04504 182.3
[M+H-H2O]+ 312.07914 169.6
[M+HCOO]- 374.08008 195.2
[M+CH3COO]- 388.09573 211.7
[M+Na-2H]- 350.05655 178.7
[M]+ 329.08133 183.7
[M]- 329.08243 183.7
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.