CID 6481703

Tert-butyl[?]dione

Structural Information

Molecular Formula
C17H15NO4
SMILES
CC(C)(C)N1CC2=CC3=C4C(=C2OC1=O)C=CC=C4C(=O)O3
InChI
InChI=1S/C17H15NO4/c1-17(2,3)18-8-9-7-12-13-10(14(9)22-16(18)20)5-4-6-11(13)15(19)21-12/h4-7H,8H2,1-3H3
InChIKey
WUGNGRLBAQBNHV-UHFFFAOYSA-N
Compound name
5-tert-butyl-3,10-dioxa-5-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,7,9(16),12,14-pentaene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1001 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 167.2
[M+Na]+ 320.08932 177.3
[M-H]- 296.09282 173.3
[M+NH4]+ 315.13392 184.1
[M+K]+ 336.06326 175.7
[M+H-H2O]+ 280.09736 161.1
[M+HCOO]- 342.09830 181.0
[M+CH3COO]- 356.11395 179.4
[M+Na-2H]- 318.07477 173.6
[M]+ 297.09955 171.8
[M]- 297.10065 171.8
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.