CID 3046693

Brn 0622387

Structural Information

Molecular Formula
C19H17N3O
SMILES
CCC(=O)N1C2=CC=CC=C2C3=NC=C(N3C4=CC=CC=C41)C
InChI
InChI=1S/C19H17N3O/c1-3-18(23)22-15-9-5-4-8-14(15)19-20-12-13(2)21(19)16-10-6-7-11-17(16)22/h4-12H,3H2,1-2H3
InChIKey
IKYDRWYTHOKQJS-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)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.13718 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.144456 172.8
[M+Na]+ 326.126398 183.1
[M-H]- 302.129904 177.5
[M+NH4]+ 321.171003 188.4
[M+K]+ 342.100338 180.1
[M+H-H2O]+ 286.134440 164.5
[M+HCOO]- 348.135381 189.4
[M+CH3COO]- 362.151031 183.7
[M+Na-2H]- 324.111846 177.2
[M]+ 303.13663142 173.3
[M]- 303.13772858 173.3
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.