CID 3084449

Trazitiline

Structural Information

Molecular Formula
C21H24N2
SMILES
CN1CCN(CC1)C23CCC(C4=CC=CC=C42)C5=CC=CC=C35
InChI
InChI=1S/C21H24N2/c1-22-12-14-23(15-13-22)21-11-10-16(17-6-2-4-8-19(17)21)18-7-3-5-9-20(18)21/h2-9,16H,10-15H2,1H3
InChIKey
MXZCHCNRTUYWKE-UHFFFAOYSA-N
Compound name
1-methyl-4-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

12
Patents

304.19394 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.201216 170.5
[M+Na]+ 327.183158 173.9
[M-H]- 303.186664 171.7
[M+NH4]+ 322.227763 188.3
[M+K]+ 343.157098 167.3
[M+H-H2O]+ 287.191200 157.3
[M+HCOO]- 349.192141 177.0
[M+CH3COO]- 363.207791 177.9
[M+Na-2H]- 325.168606 178.4
[M]+ 304.19339142 166.7
[M]- 304.19448858 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe