CID 178190046

1-chloro-4-(2-fluoropropan-2-yl)-2-nitrobenzene

Structural Information

Molecular Formula
C9H9ClFNO2
SMILES
CC(C)(C1=CC(=C(C=C1)Cl)[N+](=O)[O-])F
InChI
InChI=1S/C9H9ClFNO2/c1-9(2,11)6-3-4-7(10)8(5-6)12(13)14/h3-5H,1-2H3
InChIKey
ZWTAQVCTEVGEMS-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-fluoropropan-2-yl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.03058 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.037856 141.4
[M+Na]+ 240.019798 150.5
[M-H]- 216.023304 144.2
[M+NH4]+ 235.064403 160.5
[M+K]+ 255.993738 143.2
[M+H-H2O]+ 200.027840 141.2
[M+HCOO]- 262.028781 160.0
[M+CH3COO]- 276.044431 181.8
[M+Na-2H]- 238.005246 148.9
[M]+ 217.03003142 141.5
[M]- 217.03112858 141.5
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.