CID 45073541

3-bromo-5-iodobenzonitrile

Structural Information

Molecular Formula
C7H3BrIN
SMILES
C1=C(C=C(C=C1Br)I)C#N
InChI
InChI=1S/C7H3BrIN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey
LHQMIDOWAGGZMD-UHFFFAOYSA-N
Compound name
3-bromo-5-iodobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

306.84937 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.85665 138.1
[M+Na]+ 329.83859 146.5
[M-H]- 305.84209 137.2
[M+NH4]+ 324.88319 154.5
[M+K]+ 345.81253 140.3
[M+H-H2O]+ 289.84663 129.1
[M+HCOO]- 351.84757 154.7
[M+CH3COO]- 365.86322 201.2
[M+Na-2H]- 327.82404 135.6
[M]+ 306.84882 147.1
[M]- 306.84992 147.1
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