CID 12070548

1-(1,1-difluoroethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C8H7F2NO2
SMILES
CC(C1=CC=C(C=C1)[N+](=O)[O-])(F)F
InChI
InChI=1S/C8H7F2NO2/c1-8(9,10)6-2-4-7(5-3-6)11(12)13/h2-5H,1H3
InChIKey
GTHBDVVJLJWNPL-UHFFFAOYSA-N
Compound name
1-(1,1-difluoroethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

187.04448 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.05176 132.5
[M+Na]+ 210.03370 140.8
[M-H]- 186.03720 134.2
[M+NH4]+ 205.07830 151.7
[M+K]+ 226.00764 135.0
[M+H-H2O]+ 170.04174 130.4
[M+HCOO]- 232.04268 155.1
[M+CH3COO]- 246.05833 176.5
[M+Na-2H]- 208.01915 141.3
[M]+ 187.04393 128.7
[M]- 187.04503 128.7
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