CID 50997949

3-bromo-6-chloro-2-fluorobenzonitrile

Structural Information

Molecular Formula
C7H2BrClFN
SMILES
C1=CC(=C(C(=C1Cl)C#N)F)Br
InChI
InChI=1S/C7H2BrClFN/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H
InChIKey
TWYUOUVQRHKSFE-UHFFFAOYSA-N
Compound name
3-bromo-6-chloro-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

232.90433 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.91161 131.6
[M+Na]+ 255.89355 148.4
[M-H]- 231.89705 135.9
[M+NH4]+ 250.93815 152.4
[M+K]+ 271.86749 134.9
[M+H-H2O]+ 215.90159 125.9
[M+HCOO]- 277.90253 148.3
[M+CH3COO]- 291.91818 198.1
[M+Na-2H]- 253.87900 138.7
[M]+ 232.90378 144.4
[M]- 232.90488 144.4
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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