CID 649167

510761-89-4

Structural Information

Molecular Formula
C15H14N4O3
SMILES
CCN1C2=C(C=C(C1=N)C(=O)OC)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C15H14N4O3/c1-3-18-12(16)9(15(21)22-2)8-10-13(18)17-11-6-4-5-7-19(11)14(10)20/h4-8,16H,3H2,1-2H3
InChIKey
PCLFWMZRUWFRBG-UHFFFAOYSA-N
Compound name
methyl 7-ethyl-6-imino-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

1
References

0
Patents

298.1066 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.113876 167.2
[M+Na]+ 321.095818 179.7
[M-H]- 297.099324 170.0
[M+NH4]+ 316.140423 180.7
[M+K]+ 337.069758 174.4
[M+H-H2O]+ 281.103860 157.8
[M+HCOO]- 343.104801 187.6
[M+CH3COO]- 357.120451 207.9
[M+Na-2H]- 319.081266 175.3
[M]+ 298.10605142 172.3
[M]- 298.10714858 172.3
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.