CID 10853533

3-bromo-2-fluoro-6-iodobenzonitrile

Structural Information

Molecular Formula
C7H2BrFIN
SMILES
C1=CC(=C(C(=C1Br)F)C#N)I
InChI
InChI=1S/C7H2BrFIN/c8-5-1-2-6(10)4(3-11)7(5)9/h1-2H
InChIKey
VCRQPVFNRGOPIK-UHFFFAOYSA-N
Compound name
3-bromo-2-fluoro-6-iodobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

324.83994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.84722 138.5
[M+Na]+ 347.82916 147.5
[M-H]- 323.83266 136.7
[M+NH4]+ 342.87376 154.4
[M+K]+ 363.80310 141.1
[M+H-H2O]+ 307.83720 128.8
[M+HCOO]- 369.83814 154.3
[M+CH3COO]- 383.85379 204.2
[M+Na-2H]- 345.81461 135.1
[M]+ 324.83939 146.8
[M]- 324.84049 146.8
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