CID 58412327

2-(4-(bromomethyl)phenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C11H12BrN
SMILES
CC(C)(C#N)C1=CC=C(C=C1)CBr
InChI
InChI=1S/C11H12BrN/c1-11(2,8-13)10-5-3-9(7-12)4-6-10/h3-6H,7H2,1-2H3
InChIKey
VSTXAWAMUHWZBE-UHFFFAOYSA-N
Compound name
2-[4-(bromomethyl)phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

237.0153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.02258 146.2
[M+Na]+ 260.00452 159.4
[M-H]- 236.00802 150.9
[M+NH4]+ 255.04912 165.6
[M+K]+ 275.97846 147.5
[M+H-H2O]+ 220.01256 139.9
[M+HCOO]- 282.01350 165.0
[M+CH3COO]- 296.02915 201.2
[M+Na-2H]- 257.98997 153.4
[M]+ 237.01475 158.4
[M]- 237.01585 158.4
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