CID 36686

34137-59-2

Structural Information

Molecular Formula
C26H29N3
SMILES
CC1=CC(=CC=C1)CN2CCN(CC2)C3C4=C(CCC5=CC=CC=C35)N=CC=C4
InChI
InChI=1S/C26H29N3/c1-20-6-4-7-21(18-20)19-28-14-16-29(17-15-28)26-23-9-3-2-8-22(23)11-12-25-24(26)10-5-13-27-25/h2-10,13,18,26H,11-12,14-17,19H2,1H3
InChIKey
YHXXEMMDKAAHFN-UHFFFAOYSA-N
Compound name
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.23615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.24343 200.1
[M+Na]+ 406.22537 204.8
[M-H]- 382.22887 206.7
[M+NH4]+ 401.26997 208.3
[M+K]+ 422.19931 199.9
[M+H-H2O]+ 366.23341 187.6
[M+HCOO]- 428.23435 210.9
[M+CH3COO]- 442.25000 206.5
[M+Na-2H]- 404.21082 202.0
[M]+ 383.23560 192.2
[M]- 383.23670 192.2
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.