CID 20479485

Trinitroacetic acid

Structural Information

Molecular Formula
C2HN3O8
SMILES
C(=O)(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C2HN3O8/c6-1(7)2(3(8)9,4(10)11)5(12)13/h(H,6,7)
InChIKey
FJYHOEREBAQJLQ-UHFFFAOYSA-N
Compound name
2,2,2-trinitroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

194.97636 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.98364 160.6
[M+Na]+ 217.96558 166.8
[M-H]- 193.96908 166.5
[M+NH4]+ 213.01018 167.9
[M+K]+ 233.93952 162.4
[M+H-H2O]+ 177.97362 139.4
[M+HCOO]- 239.97456 175.4
[M+CH3COO]- 253.99021 164.3
[M+Na-2H]- 215.95103 158.9
[M]+ 194.97581 153.5
[M]- 194.97691 153.5
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.