CID 21568

1-bromo-1,1-dinitroethane

Structural Information

Molecular Formula
C2H3BrN2O4
SMILES
CC([N+](=O)[O-])([N+](=O)[O-])Br
InChI
InChI=1S/C2H3BrN2O4/c1-2(3,4(6)7)5(8)9/h1H3
InChIKey
OQEQLVCWFCJMAT-UHFFFAOYSA-N
Compound name
1-bromo-1,1-dinitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.92763 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.93491 134.7
[M+Na]+ 220.91685 145.3
[M-H]- 196.92035 138.4
[M+NH4]+ 215.96145 155.3
[M+K]+ 236.89079 129.0
[M+H-H2O]+ 180.92489 143.4
[M+HCOO]- 242.92583 157.3
[M+CH3COO]- 256.94148 170.7
[M+Na-2H]- 218.90230 146.6
[M]+ 197.92708 150.6
[M]- 197.92818 150.6
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.