CID 3046693

62538-91-4

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]+ 304.14446 172.8
[M+Na]+ 326.12640 183.1
[M-H]- 302.12990 177.5
[M+NH4]+ 321.17100 188.4
[M+K]+ 342.10034 180.1
[M+H-H2O]+ 286.13444 164.5
[M+HCOO]- 348.13538 189.4
[M+CH3COO]- 362.15103 183.7
[M+Na-2H]- 324.11185 177.2
[M]+ 303.13663 173.3
[M]- 303.13773 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.