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]+ 260.10298 187.1
[M+Na]+ 282.08492 189.7
[M-H]- 258.08842 191.6
[M+NH4]+ 277.12952 187.1
[M+K]+ 298.05886 194.9
[M+H-H2O]+ 242.09296 172.8
[M+HCOO]- 304.09390 190.4
[M+CH3COO]- 318.10955 191.2
[M+Na-2H]- 280.07037 185.4
[M]+ 259.09515 214.3
[M]- 259.09625 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.