CID 470715

Bdbm2066

Structural Information

Molecular Formula
C15H14N4O3
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)C(=O)O)C
InChI
InChI=1S/C15H14N4O3/c1-3-19-12-10(7-9(8-17-12)15(21)22)14(20)18(2)11-5-4-6-16-13(11)19/h4-8H,3H2,1-2H3,(H,21,22)
InChIKey
BYJYHYKHHGVOIX-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1066 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11388 168.2
[M+Na]+ 321.09582 178.3
[M-H]- 297.09932 169.5
[M+NH4]+ 316.14042 179.4
[M+K]+ 337.06976 177.9
[M+H-H2O]+ 281.10386 158.7
[M+HCOO]- 343.10480 181.9
[M+CH3COO]- 357.12045 178.2
[M+Na-2H]- 319.08127 173.2
[M]+ 298.10605 167.8
[M]- 298.10715 167.8
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.