CID 3051727

Brn 0677746

Structural Information

Molecular Formula
C18H16N2O
SMILES
CC1=C(C2=C3N1CC(=O)N(C3=CC=C2)C)C4=CC=CC=C4
InChI
InChI=1S/C18H16N2O/c1-12-17(13-7-4-3-5-8-13)14-9-6-10-15-18(14)20(12)11-16(21)19(15)2/h3-10H,11H2,1-2H3
InChIKey
BMXNBNVORYTTIP-UHFFFAOYSA-N
Compound name
2,9-dimethyl-3-phenyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.12625 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.133526 164.9
[M+Na]+ 299.115468 176.2
[M-H]- 275.118974 171.1
[M+NH4]+ 294.160073 183.0
[M+K]+ 315.089408 169.9
[M+H-H2O]+ 259.123510 156.1
[M+HCOO]- 321.124451 184.5
[M+CH3COO]- 335.140101 177.4
[M+Na-2H]- 297.100916 169.4
[M]+ 276.12570142 167.7
[M]- 276.12679858 167.7
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.