CID 67957869

4-chloro-3-fluoro-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H2ClFN2O2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)F)C#N
InChI
InChI=1S/C7H2ClFN2O2/c8-7-5(9)1-4(3-10)2-6(7)11(12)13/h1-2H
InChIKey
KKGKVPMYJVOIRR-UHFFFAOYSA-N
Compound name
4-chloro-3-fluoro-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

199.97888 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.98616 138.7
[M+Na]+ 222.96810 150.7
[M-H]- 198.97160 141.2
[M+NH4]+ 218.01270 156.3
[M+K]+ 238.94204 143.0
[M+H-H2O]+ 182.97614 131.4
[M+HCOO]- 244.97708 156.0
[M+CH3COO]- 258.99273 190.4
[M+Na-2H]- 220.95355 144.6
[M]+ 199.97833 133.7
[M]- 199.97943 133.7
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

patents stripe