CID 211014

Lu 4-001 hydrochloride

Structural Information

Molecular Formula
C18H27NO3
SMILES
CCOC(=O)C1(C2=CC=CC=C2C(O1)(C)C)CCCN(C)C
InChI
InChI=1S/C18H27NO3/c1-6-21-16(20)18(12-9-13-19(4)5)15-11-8-7-10-14(15)17(2,3)22-18/h7-8,10-11H,6,9,12-13H2,1-5H3
InChIKey
ZOFQNFSPPYBHFM-UHFFFAOYSA-N
Compound name
ethyl 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

305.1991 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.20638 172.9
[M+Na]+ 328.18832 179.9
[M-H]- 304.19182 179.2
[M+NH4]+ 323.23292 194.1
[M+K]+ 344.16226 179.5
[M+H-H2O]+ 288.19636 167.7
[M+HCOO]- 350.19730 194.0
[M+CH3COO]- 364.21295 211.3
[M+Na-2H]- 326.17377 176.8
[M]+ 305.19855 179.6
[M]- 305.19965 179.6
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.