CID 75012

1,2,4-trifluoro-5-nitrobenzene

Structural Information

Molecular Formula
C6H2F3NO2
SMILES
C1=C(C(=CC(=C1F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
InChIKey
ROJNMGYMBLNTPK-UHFFFAOYSA-N
Compound name
1,2,4-trifluoro-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1109
Patents

177.00377 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.01105 124.8
[M+Na]+ 199.99299 135.3
[M-H]- 175.99649 125.7
[M+NH4]+ 195.03759 144.7
[M+K]+ 215.96693 129.2
[M+H-H2O]+ 160.00103 121.9
[M+HCOO]- 222.00197 148.4
[M+CH3COO]- 236.01762 175.3
[M+Na-2H]- 197.97844 131.7
[M]+ 177.00322 120.3
[M]- 177.00432 120.3
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