CID 211010

Lu 3-092 hydrochloride

Structural Information

Molecular Formula
C16H22N2O
SMILES
CC1(C2=CC=CC=C2C(O1)(CCCN(C)C)C#N)C
InChI
InChI=1S/C16H22N2O/c1-15(2)13-8-5-6-9-14(13)16(12-17,19-15)10-7-11-18(3)4/h5-6,8-9H,7,10-11H2,1-4H3
InChIKey
QUIOIMVDCODQIX-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-3,3-dimethyl-2-benzofuran-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.18050 160.2
[M+Na]+ 281.16244 171.3
[M-H]- 257.16594 166.0
[M+NH4]+ 276.20704 181.2
[M+K]+ 297.13638 166.4
[M+H-H2O]+ 241.17048 148.4
[M+HCOO]- 303.17142 179.1
[M+CH3COO]- 317.18707 213.0
[M+Na-2H]- 279.14789 165.6
[M]+ 258.17267 159.2
[M]- 258.17377 159.2
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.