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]+ 224.006936 136.4
[M+Na]+ 245.988878 151.2
[M-H]- 221.992384 141.7
[M+NH4]+ 241.033483 156.9
[M+K]+ 261.962818 139.3
[M+H-H2O]+ 205.996920 130.3
[M+HCOO]- 267.997861 157.0
[M+CH3COO]- 282.013511 200.3
[M+Na-2H]- 243.974326 143.0
[M]+ 222.99911142 149.5
[M]- 223.00020858 149.5
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.