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]+ 206.06725 138.6
[M+Na]+ 228.04919 148.8
[M-H]- 204.05269 140.2
[M+NH4]+ 223.09379 156.9
[M+K]+ 244.02313 142.2
[M+H-H2O]+ 188.05723 134.8
[M+HCOO]- 250.05817 160.5
[M+CH3COO]- 264.07382 178.9
[M+Na-2H]- 226.03464 148.4
[M]+ 205.05942 138.5
[M]- 205.06052 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.