CID 3496822

57366-68-4

Structural Information

Molecular Formula
C27H21N
SMILES
C1CC2=C(C3=C(C4=CC=CC=C4CC3)N=C2C5=CC=CC=C51)C6=CC=CC=C6
InChI
InChI=1S/C27H21N/c1-2-10-20(11-3-1)25-23-16-14-18-8-4-6-12-21(18)26(23)28-27-22-13-7-5-9-19(22)15-17-24(25)27/h1-13H,14-17H2
InChIKey
UXQDRWBSPXCAKM-UHFFFAOYSA-N
Compound name
13-phenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

359.1674 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17468 186.4
[M+Na]+ 382.15662 193.5
[M-H]- 358.16012 193.7
[M+NH4]+ 377.20122 200.3
[M+K]+ 398.13056 184.0
[M+H-H2O]+ 342.16466 173.6
[M+HCOO]- 404.16560 200.0
[M+CH3COO]- 418.18125 195.0
[M+Na-2H]- 380.14207 193.4
[M]+ 359.16685 182.5
[M]- 359.16795 182.5
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