CID 17333

1,3-dinitro-2-imidazolidinone

Structural Information

Molecular Formula
C3H4N4O5
SMILES
C1CN(C(=O)N1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H4N4O5/c8-3-4(6(9)10)1-2-5(3)7(11)12/h1-2H2
InChIKey
XIWMHAHUHIHAER-UHFFFAOYSA-N
Compound name
1,3-dinitroimidazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

57
Patents

176.01817 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02545 132.5
[M+Na]+ 199.00739 139.3
[M-H]- 175.01089 134.1
[M+NH4]+ 194.05199 149.3
[M+K]+ 214.98133 131.5
[M+H-H2O]+ 159.01543 134.9
[M+HCOO]- 221.01637 156.0
[M+CH3COO]- 235.03202 166.9
[M+Na-2H]- 196.99284 141.5
[M]+ 176.01762 127.2
[M]- 176.01872 127.2
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