CID 89105

Tretazicar

Structural Information

Molecular Formula
C9H8N4O5
SMILES
C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey
WOCXQMCIOTUMJV-UHFFFAOYSA-N
Compound name
5-(aziridin-1-yl)-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

220
References

724
Patents

252.04947 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05675 142.3
[M+Na]+ 275.03869 150.0
[M-H]- 251.04219 148.4
[M+NH4]+ 270.08329 151.0
[M+K]+ 291.01263 138.2
[M+H-H2O]+ 235.04673 144.0
[M+HCOO]- 297.04767 167.0
[M+CH3COO]- 311.06332 188.5
[M+Na-2H]- 273.02414 150.5
[M]+ 252.04892 140.2
[M]- 252.05002 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe