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]+ 344.175736 185.0
[M+Na]+ 366.157678 192.6
[M-H]- 342.161184 191.2
[M+NH4]+ 361.202283 198.0
[M+K]+ 382.131618 187.8
[M+H-H2O]+ 326.165720 174.8
[M+HCOO]- 388.166661 198.4
[M+CH3COO]- 402.182311 193.7
[M+Na-2H]- 364.143126 187.6
[M]+ 343.16791142 180.3
[M]- 343.16900858 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.