CID 3072797

144109-18-2

Structural Information

Molecular Formula
C22H21N3O
SMILES
C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CN1CC5=CC=CC=C5
InChI
InChI=1S/C22H21N3O/c26-22-16-23(13-17-7-2-1-3-8-17)15-21-20-11-6-12-24(20)19-10-5-4-9-18(19)14-25(21)22/h1-12,21H,13-16H2
InChIKey
UUPRGXQIFIQECJ-UHFFFAOYSA-N
Compound name
9-benzyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.16846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17574 185.0
[M+Na]+ 366.15768 192.6
[M-H]- 342.16118 191.2
[M+NH4]+ 361.20228 198.0
[M+K]+ 382.13162 187.8
[M+H-H2O]+ 326.16572 174.8
[M+HCOO]- 388.16666 198.4
[M+CH3COO]- 402.18231 193.7
[M+Na-2H]- 364.14313 187.6
[M]+ 343.16791 180.3
[M]- 343.16901 180.3
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

No patent data available for this compound.