CID 22476095

4-(bromomethyl)-3-iodobenzonitrile

Structural Information

Molecular Formula
C8H5BrIN
SMILES
C1=CC(=C(C=C1C#N)I)CBr
InChI
InChI=1S/C8H5BrIN/c9-4-7-2-1-6(5-11)3-8(7)10/h1-3H,4H2
InChIKey
WTPXWARAYTYZIY-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-3-iodobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

320.86502 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.87230 142.3
[M+Na]+ 343.85424 150.4
[M-H]- 319.85774 141.3
[M+NH4]+ 338.89884 158.2
[M+K]+ 359.82818 144.0
[M+H-H2O]+ 303.86228 133.1
[M+HCOO]- 365.86322 158.7
[M+CH3COO]- 379.87887 203.5
[M+Na-2H]- 341.83969 139.4
[M]+ 320.86447 151.6
[M]- 320.86557 151.6
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