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

10
Patents

237.0153 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.022576 146.2
[M+Na]+ 260.004518 159.4
[M-H]- 236.008024 150.9
[M+NH4]+ 255.049123 165.6
[M+K]+ 275.978458 147.5
[M+H-H2O]+ 220.012560 139.9
[M+HCOO]- 282.013501 165.0
[M+CH3COO]- 296.029151 201.2
[M+Na-2H]- 257.989966 153.4
[M]+ 237.01475142 158.4
[M]- 237.01584858 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