CID 58055921

2,2,2-trifluoro-1-(3-nitrophenyl)ethan-1-amine

Structural Information

Molecular Formula
C8H7F3N2O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(C(F)(F)F)N
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)7(12)5-2-1-3-6(4-5)13(14)15/h1-4,7H,12H2
InChIKey
OILJTNSRBUKLKP-UHFFFAOYSA-N
Compound name
2,2,2-trifluoro-1-(3-nitrophenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

220.04596 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05324 138.0
[M+Na]+ 243.03518 145.2
[M-H]- 219.03868 137.6
[M+NH4]+ 238.07978 155.0
[M+K]+ 259.00912 138.9
[M+H-H2O]+ 203.04322 134.5
[M+HCOO]- 265.04416 158.8
[M+CH3COO]- 279.05981 183.3
[M+Na-2H]- 241.02063 144.4
[M]+ 220.04541 130.4
[M]- 220.04651 130.4
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