CID 460742

127692-28-8

Structural Information

Molecular Formula
C7H10N4O5
SMILES
CCC(CN1C=C(N=C1[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C7H10N4O5/c1-2-5(12)3-9-4-6(10(13)14)8-7(9)11(15)16/h4-5,12H,2-3H2,1H3
InChIKey
UBNORYZMBIELQJ-UHFFFAOYSA-N
Compound name
1-(2,4-dinitroimidazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

230.06512 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.07240 147.6
[M+Na]+ 253.05434 153.6
[M-H]- 229.05784 148.1
[M+NH4]+ 248.09894 161.8
[M+K]+ 269.02828 144.7
[M+H-H2O]+ 213.06238 149.5
[M+HCOO]- 275.06332 170.1
[M+CH3COO]- 289.07897 176.9
[M+Na-2H]- 251.03979 155.1
[M]+ 230.06457 144.7
[M]- 230.06567 144.7
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

patents stripe