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 173.1
[M+Na]+ 336.16824 177.5
[M-H]- 312.17174 171.1
[M+NH4]+ 331.21284 188.6
[M+K]+ 352.14218 175.3
[M+H-H2O]+ 296.17628 165.4
[M+HCOO]- 358.17722 176.7
[M+CH3COO]- 372.19287 180.1
[M+Na-2H]- 334.15369 178.7
[M]+ 313.17847 170.6
[M]- 313.17957 170.6
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.