CID 61180

Trinitroacetonitrile

Structural Information

Molecular Formula
C2N4O6
SMILES
C(#N)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C2N4O6/c3-1-2(4(7)8,5(9)10)6(11)12
InChIKey
CPHSXUIZSJHWLU-UHFFFAOYSA-N
Compound name
2,2,2-trinitroacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

175.98178 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.98906 187.0
[M+Na]+ 198.97100 194.9
[M-H]- 174.97450 192.1
[M+NH4]+ 194.01560 193.8
[M+K]+ 214.94494 190.1
[M+H-H2O]+ 158.97904 168.4
[M+HCOO]- 220.97998 203.5
[M+CH3COO]- 234.99563 179.0
[M+Na-2H]- 196.95645 186.0
[M]+ 175.98123 181.3
[M]- 175.98233 181.3
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.