CID 21705071

2-(4-bromo-2,6-dimethylphenyl)acetonitrile

Structural Information

Molecular Formula
C10H10BrN
SMILES
CC1=CC(=CC(=C1CC#N)C)Br
InChI
InChI=1S/C10H10BrN/c1-7-5-9(11)6-8(2)10(7)3-4-12/h5-6H,3H2,1-2H3
InChIKey
PYZHIISAQAGNHD-UHFFFAOYSA-N
Compound name
2-(4-bromo-2,6-dimethylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
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 136.4
[M+Na]+ 245.98888 151.2
[M-H]- 221.99238 141.7
[M+NH4]+ 241.03348 156.9
[M+K]+ 261.96282 139.3
[M+H-H2O]+ 205.99692 130.3
[M+HCOO]- 267.99786 157.0
[M+CH3COO]- 282.01351 200.3
[M+Na-2H]- 243.97433 143.0
[M]+ 222.99911 149.5
[M]- 223.00021 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

patents stripe