CID 470714

Bdbm2065

Structural Information

Molecular Formula
C15H16N6O2
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)NC(=O)N)C
InChI
InChI=1S/C15H16N6O2/c1-3-21-12-10(7-9(8-18-12)19-15(16)23)14(22)20(2)11-5-4-6-17-13(11)21/h4-8H,3H2,1-2H3,(H3,16,19,23)
InChIKey
QMHBPRDZIOOMTR-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-hexaen-13-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.13348 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14076 175.1
[M+Na]+ 335.12270 184.3
[M-H]- 311.12620 177.4
[M+NH4]+ 330.16730 185.8
[M+K]+ 351.09664 184.3
[M+H-H2O]+ 295.13074 164.6
[M+HCOO]- 357.13168 191.5
[M+CH3COO]- 371.14733 184.6
[M+Na-2H]- 333.10815 180.6
[M]+ 312.13293 173.0
[M]- 312.13403 173.0
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.