CID 5464813

Nsc254937

Structural Information

Molecular Formula
C13H13N3O3
SMILES
CN1C(=O)N2C3C4C5C6C4C37C6(C5N2C1=O)COC7
InChI
InChI=1S/C13H13N3O3/c1-14-10(17)15-8-4-5-7-6(4)12(8)2-19-3-13(7,12)9(5)16(15)11(14)18/h4-9H,2-3H2,1H3
InChIKey
ADCNXQWYHVWORN-UHFFFAOYSA-N
Compound name
14-methyl-4-oxa-12,14,16-triazaheptacyclo[7.7.0.02,6.02,8.06,11.07,10.012,16]hexadecane-13,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0957 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.102976 187.1
[M+Na]+ 282.084918 189.7
[M-H]- 258.088424 191.6
[M+NH4]+ 277.129523 187.1
[M+K]+ 298.058858 194.9
[M+H-H2O]+ 242.092960 172.8
[M+HCOO]- 304.093901 190.4
[M+CH3COO]- 318.109551 191.2
[M+Na-2H]- 280.070366 185.4
[M]+ 259.09515142 214.3
[M]- 259.09624858 214.3
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.