CID 15320621

3,5-bis(bromomethyl)benzonitrile

Structural Information

Molecular Formula
C9H7Br2N
SMILES
C1=C(C=C(C=C1CBr)C#N)CBr
InChI
InChI=1S/C9H7Br2N/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H,4-5H2
InChIKey
RPUUHCFKDYQOME-UHFFFAOYSA-N
Compound name
3,5-bis(bromomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

286.89453 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.901806 129.5
[M+Na]+ 309.883748 142.7
[M-H]- 285.887254 133.7
[M+NH4]+ 304.928353 147.3
[M+K]+ 325.857688 126.6
[M+H-H2O]+ 269.891790 131.3
[M+HCOO]- 331.892731 147.2
[M+CH3COO]- 345.908381 211.5
[M+Na-2H]- 307.869196 137.2
[M]+ 286.89398142 156.5
[M]- 286.89507858 156.5
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