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]+ 291.18556 174.4
[M+Na]+ 313.16750 183.3
[M-H]- 289.17100 179.4
[M+NH4]+ 308.21210 190.9
[M+K]+ 329.14144 177.2
[M+H-H2O]+ 273.17554 162.7
[M+HCOO]- 335.17648 190.8
[M+CH3COO]- 349.19213 183.4
[M+Na-2H]- 311.15295 180.1
[M]+ 290.17773 167.0
[M]- 290.17883 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.