CID 9876

1-chloro-1,2,2-trifluoro-1,2-dinitroethane

Structural Information

Molecular Formula
C2ClF3N2O4
SMILES
C(C([N+](=O)[O-])(F)Cl)([N+](=O)[O-])(F)F
InChI
InChI=1S/C2ClF3N2O4/c3-1(4,7(9)10)2(5,6)8(11)12
InChIKey
FFFYUJXEAAHXMA-UHFFFAOYSA-N
Compound name
1-chloro-1,2,2-trifluoro-1,2-dinitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.94987 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.95715 128.5
[M+Na]+ 230.93909 136.6
[M-H]- 206.94259 125.6
[M+NH4]+ 225.98369 160.1
[M+K]+ 246.91303 127.5
[M+H-H2O]+ 190.94713 132.9
[M+HCOO]- 252.94807 175.1
[M+CH3COO]- 266.96372 171.6
[M+Na-2H]- 228.92454 140.0
[M]+ 207.94932 123.2
[M]- 207.95042 123.2
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

No patent data available for this compound.