CID 7020874

5-bromo-2-iodobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

300
Patents

306.84937 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.856646 138.1
[M+Na]+ 329.838588 146.5
[M-H]- 305.842094 137.2
[M+NH4]+ 324.883193 154.5
[M+K]+ 345.812528 140.3
[M+H-H2O]+ 289.846630 129.1
[M+HCOO]- 351.847571 154.7
[M+CH3COO]- 365.863221 201.2
[M+Na-2H]- 327.824036 135.6
[M]+ 306.84882142 147.1
[M]- 306.84991858 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

literature stripe

Patent stripe

patents stripe