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

literature stripe

Patent stripe

patents stripe