CID 94956

5-fluoro-2-nitrotoluene

Structural Information

Molecular Formula
C7H6FNO2
SMILES
CC1=C(C=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
InChIKey
JHFOWEGCZWLHNW-UHFFFAOYSA-N
Compound name
4-fluoro-2-methyl-1-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1819
Patents

155.03825 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.04553 125.1
[M+Na]+ 178.02747 138.8
[M+NH4]+ 173.07207 133.7
[M+K]+ 194.00141 135.3
[M-H]- 154.03097 127.6
[M+Na-2H]- 176.01292 132.1
[M]+ 155.03770 127.6
[M]- 155.03880 127.6
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

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