CID 20991

Peraptene

Structural Information

Molecular Formula
C20H24N2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3CC4=CC=CC=C24
InChI
InChI=1S/C20H24N2/c1-21-10-12-22(13-11-21)20-15-17-7-3-2-6-16(17)14-18-8-4-5-9-19(18)20/h2-9,20H,10-15H2,1H3
InChIKey
ZMXGUMFXROHSNK-UHFFFAOYSA-N
Compound name
1-methyl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

292.19394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.20122 171.4
[M+Na]+ 315.18316 176.2
[M-H]- 291.18666 176.8
[M+NH4]+ 310.22776 185.0
[M+K]+ 331.15710 173.5
[M+H-H2O]+ 275.19120 162.2
[M+HCOO]- 337.19214 184.6
[M+CH3COO]- 351.20779 180.2
[M+Na-2H]- 313.16861 175.4
[M]+ 292.19339 163.5
[M]- 292.19449 163.5
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

patents stripe