CID 3046694

62538-94-7

Structural Information

Molecular Formula
C18H15N3O
SMILES
CC1=CN=C2N1C3=CC=CC=C3N(C4=CC=CC=C42)C(=O)C
InChI
InChI=1S/C18H15N3O/c1-12-11-19-18-14-7-3-4-8-15(14)21(13(2)22)17-10-6-5-9-16(17)20(12)18/h3-11H,1-2H3
InChIKey
XKBLWQITPAYEGT-UHFFFAOYSA-N
Compound name
1-(3-methyl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-13-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.12152 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12880 168.3
[M+Na]+ 312.11074 179.1
[M-H]- 288.11424 173.2
[M+NH4]+ 307.15534 184.5
[M+K]+ 328.08468 176.2
[M+H-H2O]+ 272.11878 160.2
[M+HCOO]- 334.11972 185.2
[M+CH3COO]- 348.13537 179.6
[M+Na-2H]- 310.09619 173.3
[M]+ 289.12097 168.5
[M]- 289.12207 168.5
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

No patent data available for this compound.