CID 43469

Ucb 4211

Structural Information

Molecular Formula
C20H22N2
SMILES
CNCCCC1(C2=CC=CC=C2CCC3=CC=CC=C31)C#N
InChI
InChI=1S/C20H22N2/c1-22-14-6-13-20(15-21)18-9-4-2-7-16(18)11-12-17-8-3-5-10-19(17)20/h2-5,7-10,22H,6,11-14H2,1H3
InChIKey
NFTSCNLJKFSRED-UHFFFAOYSA-N
Compound name
2-[3-(methylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.17828 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.185556 174.4
[M+Na]+ 313.167498 183.3
[M-H]- 289.171004 179.4
[M+NH4]+ 308.212103 190.9
[M+K]+ 329.141438 177.2
[M+H-H2O]+ 273.175540 162.7
[M+HCOO]- 335.176481 190.8
[M+CH3COO]- 349.192131 183.4
[M+Na-2H]- 311.152946 180.1
[M]+ 290.17773142 167.0
[M]- 290.17882858 167.0
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.