CID 522762

1,1,1-trifluoro-2-nitroethane

Structural Information

Molecular Formula
C2H2F3NO2
SMILES
C(C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C2H2F3NO2/c3-2(4,5)1-6(7)8/h1H2
InChIKey
JIKDQMLRRHUBKY-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-nitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

129.00377 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.01105 114.6
[M+Na]+ 151.99299 123.5
[M-H]- 127.99649 111.8
[M+NH4]+ 147.03759 136.1
[M+K]+ 167.96693 119.7
[M+H-H2O]+ 112.00103 113.3
[M+HCOO]- 174.00197 136.5
[M+CH3COO]- 188.01762 164.2
[M+Na-2H]- 149.97844 123.9
[M]+ 129.00322 109.2
[M]- 129.00432 109.2
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