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]+ 259.180496 160.2
[M+Na]+ 281.162438 171.3
[M-H]- 257.165944 166.0
[M+NH4]+ 276.207043 181.2
[M+K]+ 297.136378 166.4
[M+H-H2O]+ 241.170480 148.4
[M+HCOO]- 303.171421 179.1
[M+CH3COO]- 317.187071 213.0
[M+Na-2H]- 279.147886 165.6
[M]+ 258.17267142 159.2
[M]- 258.17376858 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.