CID 343412

Nsc382837

Structural Information

Molecular Formula
C16H14N2O3
SMILES
CN1C2C=CC(=O)C1C3C2C(=O)N(C3=O)C4=CC=CC=C4
InChI
InChI=1S/C16H14N2O3/c1-17-10-7-8-11(19)14(17)13-12(10)15(20)18(16(13)21)9-5-3-2-4-6-9/h2-8,10,12-14H,1H3
InChIKey
RWCGNTKHOIIGNF-UHFFFAOYSA-N
Compound name
11-methyl-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

282.10043 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10771 164.0
[M+Na]+ 305.08965 174.3
[M-H]- 281.09315 169.3
[M+NH4]+ 300.13425 183.8
[M+K]+ 321.06359 169.4
[M+H-H2O]+ 265.09769 157.4
[M+HCOO]- 327.09863 181.2
[M+CH3COO]- 341.11428 176.1
[M+Na-2H]- 303.07510 164.0
[M]+ 282.09988 164.7
[M]- 282.10098 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe