CID 468941

73332-73-7

Structural Information

Molecular Formula
C6H8N4O5
SMILES
CC(CN1C=C(N=C1[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C6H8N4O5/c1-4(11)2-8-3-5(9(12)13)7-6(8)10(14)15/h3-4,11H,2H2,1H3
InChIKey
WLAGHFMQUTYMAZ-UHFFFAOYSA-N
Compound name
1-(2,4-dinitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.04947 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05675 142.8
[M+Na]+ 239.03869 149.2
[M-H]- 215.04219 143.4
[M+NH4]+ 234.08329 157.5
[M+K]+ 255.01263 140.5
[M+H-H2O]+ 199.04673 144.9
[M+HCOO]- 261.04767 165.6
[M+CH3COO]- 275.06332 173.9
[M+Na-2H]- 237.02414 150.8
[M]+ 216.04892 139.5
[M]- 216.05002 139.5
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

No patent data available for this compound.