CID 84789596

2-(4-bromo-3,5-dimethylphenyl)acetonitrile

Structural Information

Molecular Formula
C10H10BrN
SMILES
CC1=CC(=CC(=C1Br)C)CC#N
InChI
InChI=1S/C10H10BrN/c1-7-5-9(3-4-12)6-8(2)10(7)11/h5-6H,3H2,1-2H3
InChIKey
VRGXQGFXYZXQTR-UHFFFAOYSA-N
Compound name
2-(4-bromo-3,5-dimethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.99966 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.00694 139.5
[M+Na]+ 245.98888 144.6
[M+NH4]+ 241.03348 142.4
[M+K]+ 261.96282 140.5
[M-H]- 221.99238 134.8
[M+Na-2H]- 243.97433 141.8
[M]+ 222.99911 137.3
[M]- 223.00021 137.3
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

No patent data available for this compound.