CID 453329

133627-15-3

Structural Information

Molecular Formula
C14H13N5O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=CC(=C3)[N+](=O)[O-])C
InChI
InChI=1S/C14H13N5O3/c1-3-18-12-10(5-4-6-15-12)14(20)17(2)11-7-9(19(21)22)8-16-13(11)18/h4-8H,3H2,1-2H3
InChIKey
HIPLVVUJJVZLGD-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-6-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.10184 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10912 168.9
[M+Na]+ 322.09106 178.1
[M-H]- 298.09456 171.6
[M+NH4]+ 317.13566 179.8
[M+K]+ 338.06500 174.2
[M+H-H2O]+ 282.09910 162.8
[M+HCOO]- 344.10004 185.6
[M+CH3COO]- 358.11569 202.0
[M+Na-2H]- 320.07651 177.6
[M]+ 299.10129 166.8
[M]- 299.10239 166.8
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.