CID 42585

Brn 1161158

Structural Information

Molecular Formula
C11H11N5O4
SMILES
CC(=O)OC1CCN2C(=CN=C2C3=NC=CN13)[N+](=O)[O-]
InChI
InChI=1S/C11H11N5O4/c1-7(17)20-9-2-4-14-8(16(18)19)6-13-11(14)10-12-3-5-15(9)10/h3,5-6,9H,2,4H2,1H3
InChIKey
AIZGKHDDSKGRQU-UHFFFAOYSA-N
Compound name
(11-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.08112 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08840 159.4
[M+Na]+ 300.07034 168.0
[M-H]- 276.07384 163.1
[M+NH4]+ 295.11494 174.1
[M+K]+ 316.04428 165.4
[M+H-H2O]+ 260.07838 154.2
[M+HCOO]- 322.07932 179.2
[M+CH3COO]- 336.09497 193.3
[M+Na-2H]- 298.05579 165.9
[M]+ 277.08057 158.9
[M]- 277.08167 158.9
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.