CID 45790990

1-(1,1-difluoroethyl)-2-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.