CID 42583

57831-66-0

Structural Information

Molecular Formula
C8H7N5O2
SMILES
C1CN2C(=CN=C2C3=NC=CN31)[N+](=O)[O-]
InChI
InChI=1S/C8H7N5O2/c14-13(15)6-5-10-8-7-9-1-2-11(7)3-4-12(6)8/h1-2,5H,3-4H2
InChIKey
IVSXYFTUHZSWIJ-UHFFFAOYSA-N
Compound name
5-nitro-3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.05997 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.067246 138.6
[M+Na]+ 228.049188 148.8
[M-H]- 204.052694 140.2
[M+NH4]+ 223.093793 156.9
[M+K]+ 244.023128 142.2
[M+H-H2O]+ 188.057230 134.8
[M+HCOO]- 250.058171 160.5
[M+CH3COO]- 264.073821 178.9
[M+Na-2H]- 226.034636 148.4
[M]+ 205.05942142 138.5
[M]- 205.06051858 138.5
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.