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

2
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

patents stripe