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]+ 295.144116 167.7
[M+Na]+ 317.126058 173.2
[M-H]- 293.129564 168.4
[M+NH4]+ 312.170663 174.1
[M+K]+ 333.099998 171.2
[M+H-H2O]+ 277.134100 162.6
[M+HCOO]- 339.135041 174.5
[M+CH3COO]- 353.150691 171.3
[M+Na-2H]- 315.111506 167.4
[M]+ 294.13629142 167.3
[M]- 294.13738858 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.