CID 58298472

2-(4-bromo-3-methylphenyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C11H12BrN
SMILES
CC1=C(C=CC(=C1)C(C)(C)C#N)Br
InChI
InChI=1S/C11H12BrN/c1-8-6-9(4-5-10(8)12)11(2,3)7-13/h4-6H,1-3H3
InChIKey
AZUKMMFEPRVVEF-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-methylphenyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

237.0153 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.022576 145.3
[M+Na]+ 260.004518 159.2
[M-H]- 236.008024 150.4
[M+NH4]+ 255.049123 165.1
[M+K]+ 275.978458 147.5
[M+H-H2O]+ 220.012560 139.3
[M+HCOO]- 282.013501 164.2
[M+CH3COO]- 296.029151 202.1
[M+Na-2H]- 257.989966 152.0
[M]+ 237.01475142 157.9
[M]- 237.01584858 157.9
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