CID 391049

Nsc689581

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CN1COCC2=C1N=C3C=C4C(=CC3=C2)OCCO4
InChI
InChI=1S/C14H14N2O3/c1-16-8-17-7-10-4-9-5-12-13(19-3-2-18-12)6-11(9)15-14(10)16/h4-6H,2-3,7-8H2,1H3
InChIKey
AIVTZLFWKVRBHH-UHFFFAOYSA-N
Compound name
4-methyl-6,13,16-trioxa-2,4-diazatetracyclo[8.8.0.03,8.012,17]octadeca-1,3(8),9,11,17-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.10043 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 156.1
[M+Na]+ 281.08965 164.4
[M-H]- 257.09315 160.8
[M+NH4]+ 276.13425 168.9
[M+K]+ 297.06359 163.9
[M+H-H2O]+ 241.09769 146.5
[M+HCOO]- 303.09863 167.4
[M+CH3COO]- 317.11428 167.2
[M+Na-2H]- 279.07510 165.6
[M]+ 258.09988 156.2
[M]- 258.10098 156.2
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.