CID 3055115

72031-20-0

Structural Information

Molecular Formula
C18H23N3O2
SMILES
CC(=O)N1CC2C(C3CCN2CC3)N(C4=CC=CC=C41)C(=O)C
InChI
InChI=1S/C18H23N3O2/c1-12(22)20-11-17-18(14-7-9-19(17)10-8-14)21(13(2)23)16-6-4-3-5-15(16)20/h3-6,14,17-18H,7-11H2,1-2H3
InChIKey
PSMSESDSYNREIH-UHFFFAOYSA-N
Compound name
1-(3-acetyl-3,10,13-triazatetracyclo[11.2.2.02,12.04,9]heptadeca-4,6,8-trien-10-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.17902 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.18630 164.1
[M+Na]+ 336.16824 173.2
[M+NH4]+ 331.21284 172.1
[M+K]+ 352.14218 168.6
[M-H]- 312.17174 162.4
[M+Na-2H]- 334.15369 161.9
[M]+ 313.17847 164.8
[M]- 313.17957 164.8
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.