CID 214712

Brn 0568872

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₃

SMILES

C1CCN2C(C1)CN3C2=NC4=C(C3=O)C=CC(=C4)[N+](=O)[O-]

InChI

InChI=1S/C14H14N4O3/c19-13-11-5-4-9(18(20)21)7-12(11)15-14-16-6-2-1-3-10(16)8-17(13)14/h4-5,7,10H,1-3,6,8H2

InChIKey

QYZCKGBAIDULFB-UHFFFAOYSA-N

Compound name

6-nitro-1,9,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),4,6,9-tetraen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.1066 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	287.113876	160.8
[M+Na]+	309.095818	168.2
[M-H]-	285.099324	163.1
[M+NH4]+	304.140423	176.1
[M+K]+	325.069758	159.6
[M+H-H2O]+	269.103860	156.1
[M+HCOO]-	331.104801	176.6
[M+CH3COO]-	345.120451	196.1
[M+Na-2H]-	307.081266	168.8
[M]+	286.10605142	157.3
[M]-	286.10714858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.