CID 3041031

Brn 0672774

Structural Information

Molecular Formula
C18H18N2O2
SMILES
CCCCN1C(=O)C2=CC=CC=C2C3=CC=CC=C3C(=O)N1
InChI
InChI=1S/C18H18N2O2/c1-2-3-12-20-18(22)16-11-7-5-9-14(16)13-8-4-6-10-15(13)17(21)19-20/h4-11H,2-3,12H2,1H3,(H,19,21)
InChIKey
MPNWPJHPOQHJSE-UHFFFAOYSA-N
Compound name
9-butyl-9,10-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-8,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 167.7
[M+Na]+ 317.12606 173.2
[M-H]- 293.12956 168.4
[M+NH4]+ 312.17066 174.1
[M+K]+ 333.10000 171.2
[M+H-H2O]+ 277.13410 162.6
[M+HCOO]- 339.13504 174.5
[M+CH3COO]- 353.15069 171.3
[M+Na-2H]- 315.11151 167.4
[M]+ 294.13629 167.3
[M]- 294.13739 167.3
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.