CID 50992666

1056196-56-5

Structural Information

Molecular Formula
C12H6F3NO2
SMILES
C1=CC=C(C(=C1)C2=CC(=C(C(=C2)F)F)F)[N+](=O)[O-]
InChI
InChI=1S/C12H6F3NO2/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16(17)18/h1-6H
InChIKey
LFADBBPCVQXYLW-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-(2-nitrophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

253.03506 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04234 147.6
[M+Na]+ 276.02428 157.5
[M-H]- 252.02778 151.4
[M+NH4]+ 271.06888 164.2
[M+K]+ 291.99822 149.1
[M+H-H2O]+ 236.03232 142.7
[M+HCOO]- 298.03326 170.5
[M+CH3COO]- 312.04891 190.3
[M+Na-2H]- 274.00973 153.0
[M]+ 253.03451 143.2
[M]- 253.03561 143.2
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