CID 3151425

510762-57-9

Structural Information

Molecular Formula
C17H18N4O4
SMILES
COCCCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C17H18N4O4/c1-24-9-5-8-21-14(18)11(17(23)25-2)10-12-15(21)19-13-6-3-4-7-20(13)16(12)22/h3-4,6-7,10,18H,5,8-9H2,1-2H3
InChIKey
ZJQBVHBJLJWNKA-UHFFFAOYSA-N
Compound name
methyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1328 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14008 178.4
[M+Na]+ 365.12202 193.3
[M+NH4]+ 360.16662 183.6
[M+K]+ 381.09596 186.7
[M-H]- 341.12552 179.2
[M+Na-2H]- 363.10747 183.4
[M]+ 342.13225 180.6
[M]- 342.13335 180.6
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.