CID 353727

Nsc602810

Structural Information

Molecular Formula
C18H19N3O2
SMILES
C1CC2C(=O)NC3C=CN(C=C3C(=O)N2C1)CC4=CC=CC=C4
InChI
InChI=1S/C18H19N3O2/c22-17-16-7-4-9-21(16)18(23)14-12-20(10-8-15(14)19-17)11-13-5-2-1-3-6-13/h1-3,5-6,8,10,12,15-16H,4,7,9,11H2,(H,19,22)
InChIKey
RAHXHGJEWIAXII-UHFFFAOYSA-N
Compound name
13-benzyl-3,9,13-triazatricyclo[8.4.0.03,7]tetradeca-1(14),11-diene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14774 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15502 174.4
[M+Na]+ 332.13696 180.9
[M-H]- 308.14046 178.5
[M+NH4]+ 327.18156 187.2
[M+K]+ 348.11090 177.7
[M+H-H2O]+ 292.14500 164.9
[M+HCOO]- 354.14594 187.1
[M+CH3COO]- 368.16159 183.1
[M+Na-2H]- 330.12241 175.5
[M]+ 309.14719 167.4
[M]- 309.14829 167.4
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.