CID 521189

1,1,1-trifluoro-3-nitropropane

Structural Information

Molecular Formula
C3H4F3NO2
SMILES
C(C[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C3H4F3NO2/c4-3(5,6)1-2-7(8)9/h1-2H2
InChIKey
UDLZGFZDVHDXHB-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-3-nitropropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

143.01941 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.026686 119.6
[M+Na]+ 166.008628 128.1
[M-H]- 142.012134 116.6
[M+NH4]+ 161.053233 140.5
[M+K]+ 181.982568 124.0
[M+H-H2O]+ 126.016670 118.1
[M+HCOO]- 188.017611 141.2
[M+CH3COO]- 202.033261 167.3
[M+Na-2H]- 163.994076 128.3
[M]+ 143.01886142 114.6
[M]- 143.01995858 114.6
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