CID 120459

2-bromo-2,2-dinitroethanol

Structural Information

Molecular Formula
C2H3BrN2O5
SMILES
C(C([N+](=O)[O-])([N+](=O)[O-])Br)O
InChI
InChI=1S/C2H3BrN2O5/c3-2(1-6,4(7)8)5(9)10/h6H,1H2
InChIKey
KFEDHKQISIBCJO-UHFFFAOYSA-N
Compound name
2-bromo-2,2-dinitroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.92253 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.92981 136.8
[M+Na]+ 236.91175 146.6
[M-H]- 212.91525 139.0
[M+NH4]+ 231.95635 156.0
[M+K]+ 252.88569 129.8
[M+H-H2O]+ 196.91979 145.2
[M+HCOO]- 258.92073 158.1
[M+CH3COO]- 272.93638 169.8
[M+Na-2H]- 234.89720 148.5
[M]+ 213.92198 152.1
[M]- 213.92308 152.1
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