CID 462248

Men 10789

Structural Information

Molecular Formula
C16H14N4O2
SMILES
CCN1C2=C(C(=O)N(C3=C1N=CC=C3)C)OC4=C2N=CC=C4
InChI
InChI=1S/C16H14N4O2/c1-3-20-13-12-11(7-5-8-17-12)22-14(13)16(21)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
InChIKey
MHXGNBFHJZXCLR-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-12-oxa-2,4,9,17-tetrazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,13(18),14,16-heptaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 168.4
[M+Na]+ 317.10088 181.3
[M-H]- 293.10438 173.1
[M+NH4]+ 312.14548 182.1
[M+K]+ 333.07482 179.6
[M+H-H2O]+ 277.10892 159.1
[M+HCOO]- 339.10986 184.8
[M+CH3COO]- 353.12551 180.1
[M+Na-2H]- 315.08633 174.7
[M]+ 294.11111 171.3
[M]- 294.11221 171.3
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.