CID 460735

127692-17-5

Structural Information

Molecular Formula
C6H6BrN3O3
SMILES
C1C(OC2=NC(=CN21)[N+](=O)[O-])CBr
InChI
InChI=1S/C6H6BrN3O3/c7-1-4-2-9-3-5(10(11)12)8-6(9)13-4/h3-4H,1-2H2
InChIKey
PDWWZOLSINWCMB-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.95924 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96652 146.9
[M+Na]+ 269.94846 159.1
[M-H]- 245.95196 152.9
[M+NH4]+ 264.99306 167.8
[M+K]+ 285.92240 147.0
[M+H-H2O]+ 229.95650 150.8
[M+HCOO]- 291.95744 167.8
[M+CH3COO]- 305.97309 182.3
[M+Na-2H]- 267.93391 155.5
[M]+ 246.95869 166.0
[M]- 246.95979 166.0
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.