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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11388 160.8
[M+Na]+ 309.09582 168.2
[M-H]- 285.09932 163.1
[M+NH4]+ 304.14042 176.1
[M+K]+ 325.06976 159.6
[M+H-H2O]+ 269.10386 156.1
[M+HCOO]- 331.10480 176.6
[M+CH3COO]- 345.12045 196.1
[M+Na-2H]- 307.08127 168.8
[M]+ 286.10605 157.3
[M]- 286.10715 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.