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]+ 158.04234 124.5
[M+Na]+ 180.02428 132.6
[M-H]- 156.02778 121.4
[M+NH4]+ 175.06888 144.9
[M+K]+ 195.99822 128.3
[M+H-H2O]+ 140.03232 122.8
[M+HCOO]- 202.03326 145.8
[M+CH3COO]- 216.04891 170.3
[M+Na-2H]- 178.00973 132.7
[M]+ 157.03451 119.9
[M]- 157.03561 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