CID 706445

500147-68-2

Structural Information

Molecular Formula
C18H20N4O3
SMILES
CCCN1C2=C(C=C(C1=N)C(=O)OCC)C(=O)N3C=CC=C(C3=N2)C
InChI
InChI=1S/C18H20N4O3/c1-4-8-21-14(19)12(18(24)25-5-2)10-13-16(21)20-15-11(3)7-6-9-22(15)17(13)23/h6-7,9-10,19H,4-5,8H2,1-3H3
InChIKey
UCGIHIJBLPQGTO-UHFFFAOYSA-N
Compound name
ethyl 6-imino-11-methyl-2-oxo-7-propyl-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

1
References

0
Patents

340.15353 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16081 181.6
[M+Na]+ 363.14275 193.5
[M-H]- 339.14625 184.2
[M+NH4]+ 358.18735 193.6
[M+K]+ 379.11669 187.7
[M+H-H2O]+ 323.15079 171.8
[M+HCOO]- 385.15173 200.8
[M+CH3COO]- 399.16738 218.0
[M+Na-2H]- 361.12820 187.2
[M]+ 340.15298 188.0
[M]- 340.15408 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.