CID 42584

Brn 1130676

Structural Information

Molecular Formula
C9H9N5O2
SMILES
C1CN2C=CN=C2C3=NC=C(N3C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9N5O2/c15-14(16)7-6-11-9-8-10-2-5-12(8)3-1-4-13(7)9/h2,5-6H,1,3-4H2
InChIKey
XWVVVOXZCVFUSD-UHFFFAOYSA-N
Compound name
5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.07562 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08290 145.1
[M+Na]+ 242.06484 154.3
[M-H]- 218.06834 148.5
[M+NH4]+ 237.10944 162.0
[M+K]+ 258.03878 150.7
[M+H-H2O]+ 202.07288 139.8
[M+HCOO]- 264.07382 166.1
[M+CH3COO]- 278.08947 183.7
[M+Na-2H]- 240.05029 153.7
[M]+ 219.07507 142.5
[M]- 219.07617 142.5
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.