CID 36608

Bromochlorodinitromethane

Structural Information

Molecular Formula
CBrClN2O4
SMILES
C([N+](=O)[O-])([N+](=O)[O-])(Cl)Br
InChI
InChI=1S/CBrClN2O4/c2-1(3,4(6)7)5(8)9
InChIKey
NMHBQAYMSSSTSG-UHFFFAOYSA-N
Compound name
bromo-chloro-dinitromethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.873 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.88028 136.5
[M+Na]+ 240.86222 147.7
[M-H]- 216.86572 139.8
[M+NH4]+ 235.90682 157.0
[M+K]+ 256.83616 130.0
[M+H-H2O]+ 200.87026 146.4
[M+HCOO]- 262.87120 155.1
[M+CH3COO]- 276.88685 171.6
[M+Na-2H]- 238.84767 148.2
[M]+ 217.87245 153.7
[M]- 217.87355 153.7
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.