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

literature stripe

Patent stripe

patents stripe