CID 23235167

1,1,1-trifluoro-4-nitrobutane

Structural Information

Molecular Formula
C4H6F3NO2
SMILES
C(CC(F)(F)F)C[N+](=O)[O-]
InChI
InChI=1S/C4H6F3NO2/c5-4(6,7)2-1-3-8(9)10/h1-3H2
InChIKey
HWSQUNJZNMYSDT-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-4-nitrobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

157.03506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.042336 124.5
[M+Na]+ 180.024278 132.6
[M-H]- 156.027784 121.4
[M+NH4]+ 175.068883 144.9
[M+K]+ 195.998218 128.3
[M+H-H2O]+ 140.032320 122.8
[M+HCOO]- 202.033261 145.8
[M+CH3COO]- 216.048911 170.3
[M+Na-2H]- 178.009726 132.7
[M]+ 157.03451142 119.9
[M]- 157.03560858 119.9
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

patents stripe