CID 11220

Bromotrinitromethane

Structural Information

Molecular Formula
CBrN3O6
SMILES
C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])Br
InChI
InChI=1S/CBrN3O6/c2-1(3(6)7,4(8)9)5(10)11
InChIKey
KWSSHZBBUQSMKF-UHFFFAOYSA-N
Compound name
bromo(trinitro)methane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

228.89705 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.90433 190.0
[M+Na]+ 251.88627 197.0
[M-H]- 227.88977 193.3
[M+NH4]+ 246.93087 196.3
[M+K]+ 267.86021 192.7
[M+H-H2O]+ 211.89431 170.2
[M+HCOO]- 273.89525 206.9
[M+CH3COO]- 287.91090 172.3
[M+Na-2H]- 249.87172 187.3
[M]+ 228.89650 183.8
[M]- 228.89760 183.8
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