CID 52938

6-benzofuranol, 3-(p-chlorophenyl)-7-dimethylaminomethyl-2-methyl-, hydrochloride

Structural Information

Molecular Formula
C18H18ClNO2
SMILES
CC1=C(C2=C(O1)C(=C(C=C2)O)CN(C)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClNO2/c1-11-17(12-4-6-13(19)7-5-12)14-8-9-16(21)15(10-20(2)3)18(14)22-11/h4-9,21H,10H2,1-3H3
InChIKey
GABVZHXVPQAXEC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-[(dimethylamino)methyl]-2-methyl-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1026 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10988 174.2
[M+Na]+ 338.09182 185.6
[M-H]- 314.09532 183.8
[M+NH4]+ 333.13642 191.8
[M+K]+ 354.06576 181.0
[M+H-H2O]+ 298.09986 167.9
[M+HCOO]- 360.10080 194.0
[M+CH3COO]- 374.11645 187.5
[M+Na-2H]- 336.07727 177.2
[M]+ 315.10205 182.1
[M]- 315.10315 182.1
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.