CID 211008

Lu 4-006 hydrochloride

Structural Information

Molecular Formula
C17H25NO3
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C(=O)OC)C
InChI
InChI=1S/C17H25NO3/c1-16(2)13-9-6-7-10-14(13)17(21-16,15(19)20-5)11-8-12-18(3)4/h6-7,9-10H,8,11-12H2,1-5H3
InChIKey
RDQQUTYDBYHRQH-UHFFFAOYSA-N
Compound name
methyl 1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 168.3
[M+Na]+ 314.17266 175.7
[M-H]- 290.17616 174.7
[M+NH4]+ 309.21726 190.0
[M+K]+ 330.14660 175.5
[M+H-H2O]+ 274.18070 163.2
[M+HCOO]- 336.18164 189.7
[M+CH3COO]- 350.19729 208.4
[M+Na-2H]- 312.15811 172.6
[M]+ 291.18289 174.6
[M]- 291.18399 174.6
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.